| { |
| "score": 0.0759720808377066, |
| "molecules": [ |
| { |
| "structure_id": "1069", |
| "abs_deviation": 0.02056672962894618, |
| "predicted_energy_diff": -0.3828411291066225, |
| "ref_energy_diff": -0.3622743994776763 |
| }, |
| { |
| "structure_id": "0987", |
| "abs_deviation": 0.6485387353814943, |
| "predicted_energy_diff": -1.4412842507543435, |
| "ref_energy_diff": -2.0898229861358377 |
| }, |
| { |
| "structure_id": "0389", |
| "abs_deviation": 0.675658064294569, |
| "predicted_energy_diff": -8.737785770198208, |
| "ref_energy_diff": -9.413443834492776 |
| }, |
| { |
| "structure_id": "0719", |
| "abs_deviation": 1.3520217374858439, |
| "predicted_energy_diff": -11.079872677674016, |
| "ref_energy_diff": -12.43189441515986 |
| }, |
| { |
| "structure_id": "0973", |
| "abs_deviation": 0.10489480908535039, |
| "predicted_energy_diff": -11.057352611255979, |
| "ref_energy_diff": -10.95245780217063 |
| }, |
| { |
| "structure_id": "1600", |
| "abs_deviation": 0.8375153095055099, |
| "predicted_energy_diff": -2.882568501508687, |
| "ref_energy_diff": -2.045053192003177 |
| }, |
| { |
| "structure_id": "1264", |
| "abs_deviation": 1.682078817180348, |
| "predicted_energy_diff": -9.098106832886794, |
| "ref_energy_diff": -7.416028015706446 |
| }, |
| { |
| "structure_id": "0184", |
| "abs_deviation": 0.16931904129209688, |
| "predicted_energy_diff": -14.728123437395947, |
| "ref_energy_diff": -14.897442478688045 |
| }, |
| { |
| "structure_id": "1056", |
| "abs_deviation": 0.5941670824998367, |
| "predicted_energy_diff": -6.778539991829022, |
| "ref_energy_diff": -6.184372909329185 |
| }, |
| { |
| "structure_id": "0342", |
| "abs_deviation": 0.08944884249743491, |
| "predicted_energy_diff": -0.6756019925410985, |
| "ref_energy_diff": -0.7650508350385334 |
| }, |
| { |
| "structure_id": "1290", |
| "abs_deviation": 0.3064670661719071, |
| "predicted_energy_diff": -3.242889564197273, |
| "ref_energy_diff": -2.9364224980253657 |
| }, |
| { |
| "structure_id": "0514", |
| "abs_deviation": 2.1572860472931703, |
| "predicted_energy_diff": -21.12382230011835, |
| "ref_energy_diff": -23.281108347411518 |
| }, |
| { |
| "structure_id": "0726", |
| "abs_deviation": 0.18204364882564758, |
| "predicted_energy_diff": -11.034832544837943, |
| "ref_energy_diff": -11.216876193663591 |
| }, |
| { |
| "structure_id": "0148", |
| "abs_deviation": 0.994813281452415, |
| "predicted_energy_diff": -3.06272903285298, |
| "ref_energy_diff": -2.067915751400565 |
| }, |
| { |
| "structure_id": "0974", |
| "abs_deviation": 0.2819859584322253, |
| "predicted_energy_diff": -13.241799053805531, |
| "ref_energy_diff": -12.959813095373306 |
| }, |
| { |
| "structure_id": "1638", |
| "abs_deviation": 0.14062921176913734, |
| "predicted_energy_diff": -8.523845139226859, |
| "ref_energy_diff": -8.664474350995997 |
| }, |
| { |
| "structure_id": "0513", |
| "abs_deviation": 1.8473518646668394, |
| "predicted_energy_diff": -28.96080541359509, |
| "ref_energy_diff": -30.80815727826193 |
| }, |
| { |
| "structure_id": "0177", |
| "abs_deviation": 0.6914231818423683, |
| "predicted_energy_diff": -0.045040132836073235, |
| "ref_energy_diff": -0.7364633146784415 |
| }, |
| { |
| "structure_id": "0345", |
| "abs_deviation": 0.32545670795584153, |
| "predicted_energy_diff": -1.756565180606856, |
| "ref_energy_diff": -2.0820218885626978 |
| }, |
| { |
| "structure_id": "1297", |
| "abs_deviation": 0.29093277079604946, |
| "predicted_energy_diff": -5.292215608238605, |
| "ref_energy_diff": -5.583148379034655 |
| }, |
| { |
| "structure_id": "0183", |
| "abs_deviation": 0.45397834449892455, |
| "predicted_energy_diff": -3.3329698298694193, |
| "ref_energy_diff": -3.786948174368344 |
| }, |
| { |
| "structure_id": "1051", |
| "abs_deviation": 0.4594852218058873, |
| "predicted_energy_diff": -6.5758593940666925, |
| "ref_energy_diff": -7.03534461587258 |
| }, |
| { |
| "structure_id": "1263", |
| "abs_deviation": 3.3961954555469034, |
| "predicted_energy_diff": -42.38276499874491, |
| "ref_energy_diff": -38.98656954319801 |
| }, |
| { |
| "structure_id": "1607", |
| "abs_deviation": 0.2905761462861458, |
| "predicted_energy_diff": -2.3420869074758084, |
| "ref_energy_diff": -2.0515107611896624 |
| }, |
| { |
| "structure_id": "1435", |
| "abs_deviation": 0.8996546034124987, |
| "predicted_energy_diff": -24.09647106729918, |
| "ref_energy_diff": -24.99612567071168 |
| }, |
| { |
| "structure_id": "0728", |
| "abs_deviation": 0.2305480247540099, |
| "predicted_energy_diff": -5.675056737345227, |
| "ref_energy_diff": -5.905604762099237 |
| }, |
| { |
| "structure_id": "0942", |
| "abs_deviation": 1.4024604598802952, |
| "predicted_energy_diff": -9.72866869259182, |
| "ref_energy_diff": -11.131129152472115 |
| }, |
| { |
| "structure_id": "1058", |
| "abs_deviation": 0.4258544219494984, |
| "predicted_energy_diff": -6.688459726156875, |
| "ref_energy_diff": -6.262605304207377 |
| }, |
| { |
| "structure_id": "1093", |
| "abs_deviation": 1.3876597851164685, |
| "predicted_energy_diff": -3.6257306933038955, |
| "ref_energy_diff": -5.013390478420364 |
| }, |
| { |
| "structure_id": "0141", |
| "abs_deviation": 0.9700329354670428, |
| "predicted_energy_diff": -4.368892885099104, |
| "ref_energy_diff": -5.338925820566146 |
| }, |
| { |
| "structure_id": "0373", |
| "abs_deviation": 1.3591327734004515, |
| "predicted_energy_diff": -9.233227231395013, |
| "ref_energy_diff": -7.874094457994562 |
| }, |
| { |
| "structure_id": "0717", |
| "abs_deviation": 0.1646556657404074, |
| "predicted_energy_diff": -9.368347629903234, |
| "ref_energy_diff": -9.53300329564364 |
| }, |
| { |
| "structure_id": "0525", |
| "abs_deviation": 2.026733936478126, |
| "predicted_energy_diff": -3.9860517559924813, |
| "ref_energy_diff": -1.9593178195143555 |
| }, |
| { |
| "structure_id": "1631", |
| "abs_deviation": 0.04070734644874805, |
| "predicted_energy_diff": -21.91202462474963, |
| "ref_energy_diff": -21.871317278300882 |
| }, |
| { |
| "structure_id": "0989", |
| "abs_deviation": 0.4108223737896161, |
| "predicted_energy_diff": -1.8016053134429293, |
| "ref_energy_diff": -2.2124276872325455 |
| }, |
| { |
| "structure_id": "1255", |
| "abs_deviation": 0.12369635752183968, |
| "predicted_energy_diff": -3.2203694977792363, |
| "ref_energy_diff": -3.344065855301076 |
| }, |
| { |
| "structure_id": "0387", |
| "abs_deviation": 0.5765922860346284, |
| "predicted_energy_diff": 0.022520066418036618, |
| "ref_energy_diff": -0.5540722196165918 |
| }, |
| { |
| "structure_id": "1609", |
| "abs_deviation": 0.07579130901951871, |
| "predicted_energy_diff": -7.679342648550486, |
| "ref_energy_diff": -7.755133957570005 |
| }, |
| { |
| "structure_id": "0179", |
| "abs_deviation": 0.6782982871526971, |
| "predicted_energy_diff": 0.3828411291066225, |
| "ref_energy_diff": -0.29545715804607464 |
| }, |
| { |
| "structure_id": "0945", |
| "abs_deviation": 0.7781659913376479, |
| "predicted_energy_diff": -3.513130361213712, |
| "ref_energy_diff": -4.2912963525513605 |
| }, |
| { |
| "structure_id": "1299", |
| "abs_deviation": 0.07394235350686375, |
| "predicted_energy_diff": -2.409647106729918, |
| "ref_energy_diff": -2.483589460236782 |
| }, |
| { |
| "structure_id": "1252", |
| "abs_deviation": 0.7449178420244918, |
| "predicted_energy_diff": -9.998909489608257, |
| "ref_energy_diff": -9.253991647583767 |
| }, |
| { |
| "structure_id": "0380", |
| "abs_deviation": 0.34404650986336993, |
| "predicted_energy_diff": -7.409101851534047, |
| "ref_energy_diff": -7.065055341670678 |
| }, |
| { |
| "structure_id": "1060", |
| "abs_deviation": 0.4044646475613758, |
| "predicted_energy_diff": -7.972103511984963, |
| "ref_energy_diff": -7.567638864423587 |
| }, |
| { |
| "structure_id": "1404", |
| "abs_deviation": 1.1173765359152885, |
| "predicted_energy_diff": -6.6208995269027655, |
| "ref_energy_diff": -5.503522990987477 |
| }, |
| { |
| "structure_id": "1636", |
| "abs_deviation": 0.41792731935101174, |
| "predicted_energy_diff": -2.2745267082216984, |
| "ref_energy_diff": -1.8565993888706867 |
| }, |
| { |
| "structure_id": "0522", |
| "abs_deviation": 2.180775309371725, |
| "predicted_energy_diff": -2.634847770910284, |
| "ref_energy_diff": -4.815623080282009 |
| }, |
| { |
| "structure_id": "0710", |
| "abs_deviation": 0.7152760419758599, |
| "predicted_energy_diff": -1.3061638522461239, |
| "ref_energy_diff": -2.0214398942219836 |
| }, |
| { |
| "structure_id": "0374", |
| "abs_deviation": 1.2748824009818243, |
| "predicted_energy_diff": -6.485779128394546, |
| "ref_energy_diff": -5.210896727412722 |
| }, |
| { |
| "structure_id": "1094", |
| "abs_deviation": 0.22213823028719093, |
| "predicted_energy_diff": -10.944752279165796, |
| "ref_energy_diff": -10.722614048878604 |
| }, |
| { |
| "structure_id": "0146", |
| "abs_deviation": 0.08839750286658841, |
| "predicted_energy_diff": -4.053611955246591, |
| "ref_energy_diff": -4.142009458113179 |
| }, |
| { |
| "structure_id": "1034", |
| "abs_deviation": 0.05669031476314171, |
| "predicted_energy_diff": -11.057352611255979, |
| "ref_energy_diff": -11.000662296492838 |
| }, |
| { |
| "structure_id": "1662", |
| "abs_deviation": 1.1694267109786232, |
| "predicted_energy_diff": -19.074496256077015, |
| "ref_energy_diff": -20.24392296705564 |
| }, |
| { |
| "structure_id": "0582", |
| "abs_deviation": 0.2985648689535704, |
| "predicted_energy_diff": -4.661653748533579, |
| "ref_energy_diff": -4.9602186174871505 |
| }, |
| { |
| "structure_id": "0744", |
| "abs_deviation": 0.6206692074377576, |
| "predicted_energy_diff": -5.1345751433123485, |
| "ref_energy_diff": -5.7552443507501065 |
| }, |
| { |
| "structure_id": "0576", |
| "abs_deviation": 0.8749763833869413, |
| "predicted_energy_diff": -5.494896206000934, |
| "ref_energy_diff": -4.619919822613993 |
| }, |
| { |
| "structure_id": "0112", |
| "abs_deviation": 0.6340470648339965, |
| "predicted_energy_diff": -6.26057846421418, |
| "ref_energy_diff": -6.894625529048176 |
| }, |
| { |
| "structure_id": "0320", |
| "abs_deviation": 0.5798368959110213, |
| "predicted_energy_diff": -3.513130361213712, |
| "ref_energy_diff": -4.092967257124734 |
| }, |
| { |
| "structure_id": "1239", |
| "abs_deviation": 0.9358656619116582, |
| "predicted_energy_diff": -13.286839186641604, |
| "ref_energy_diff": -14.222704848553262 |
| }, |
| { |
| "structure_id": "0911", |
| "abs_deviation": 0.6535685751773365, |
| "predicted_energy_diff": -4.72921394778769, |
| "ref_energy_diff": -5.382782522965026 |
| }, |
| { |
| "structure_id": "0549", |
| "abs_deviation": 0.02978259861038785, |
| "predicted_energy_diff": -13.78228064783841, |
| "ref_energy_diff": -13.812063246448798 |
| }, |
| { |
| "structure_id": "0327", |
| "abs_deviation": 0.6536899405408001, |
| "predicted_energy_diff": -6.756019925410985, |
| "ref_energy_diff": -7.409709865951785 |
| }, |
| { |
| "structure_id": "0929", |
| "abs_deviation": 0.1479948533871708, |
| "predicted_energy_diff": -3.6707708261399685, |
| "ref_energy_diff": -3.8187656795271394 |
| }, |
| { |
| "structure_id": "0115", |
| "abs_deviation": 0.19077799730572925, |
| "predicted_energy_diff": -7.026260722427424, |
| "ref_energy_diff": -7.217038719733154 |
| }, |
| { |
| "structure_id": "0571", |
| "abs_deviation": 0.024330243328953113, |
| "predicted_energy_diff": -6.710979792574912, |
| "ref_energy_diff": -6.686649549245959 |
| }, |
| { |
| "structure_id": "0743", |
| "abs_deviation": 0.04992993519652336, |
| "predicted_energy_diff": -2.882568501508687, |
| "ref_energy_diff": -2.9324984367052105 |
| }, |
| { |
| "structure_id": "0585", |
| "abs_deviation": 0.5609128359961252, |
| "predicted_energy_diff": -9.683628559755746, |
| "ref_energy_diff": -10.24454139575187 |
| }, |
| { |
| "structure_id": "1457", |
| "abs_deviation": 0.18941805228960754, |
| "predicted_energy_diff": -12.093275666485663, |
| "ref_energy_diff": -11.903857614196056 |
| }, |
| { |
| "structure_id": "1201", |
| "abs_deviation": 0.16513538055388707, |
| "predicted_energy_diff": -12.476116795592286, |
| "ref_energy_diff": -12.310981415038398 |
| }, |
| { |
| "structure_id": "1033", |
| "abs_deviation": 0.10789704801331257, |
| "predicted_energy_diff": -11.710434537379042, |
| "ref_energy_diff": -11.602537489365728 |
| }, |
| { |
| "structure_id": "0916", |
| "abs_deviation": 0.22652095432416564, |
| "predicted_energy_diff": -5.067014944058239, |
| "ref_energy_diff": -4.840493989734073 |
| }, |
| { |
| "structure_id": "0318", |
| "abs_deviation": 0.15186661796444392, |
| "predicted_energy_diff": -1.7115250477707828, |
| "ref_energy_diff": -1.8633916657352267 |
| }, |
| { |
| "structure_id": "0788", |
| "abs_deviation": 0.8510266782815568, |
| "predicted_energy_diff": -1.126003320901831, |
| "ref_energy_diff": -0.27497664262027416 |
| }, |
| { |
| "structure_id": "1468", |
| "abs_deviation": 0.7782908387965496, |
| "predicted_energy_diff": -6.710979792574912, |
| "ref_energy_diff": -7.489270631371461 |
| }, |
| { |
| "structure_id": "1495", |
| "abs_deviation": 0.12755010028791167, |
| "predicted_energy_diff": -2.4546872395659913, |
| "ref_energy_diff": -2.3271371392780797 |
| }, |
| { |
| "structure_id": "0547", |
| "abs_deviation": 0.7742431338513596, |
| "predicted_energy_diff": 0.06756019925410986, |
| "ref_energy_diff": -0.7066829345972497 |
| }, |
| { |
| "structure_id": "0775", |
| "abs_deviation": 2.125682209663223, |
| "predicted_energy_diff": 1.2160835865739774, |
| "ref_energy_diff": -0.9095986230892459 |
| }, |
| { |
| "structure_id": "0311", |
| "abs_deviation": 0.5502251667926129, |
| "predicted_energy_diff": -4.143692220918737, |
| "ref_energy_diff": -4.693917387711351 |
| }, |
| { |
| "structure_id": "0123", |
| "abs_deviation": 0.03811168113184069, |
| "predicted_energy_diff": -3.468090228377639, |
| "ref_energy_diff": -3.429978547245798 |
| }, |
| { |
| "structure_id": "1237", |
| "abs_deviation": 0.973776640124601, |
| "predicted_energy_diff": -2.0718461104593686, |
| "ref_energy_diff": -1.0980694703347678 |
| }, |
| { |
| "structure_id": "1005", |
| "abs_deviation": 0.5372792011030536, |
| "predicted_energy_diff": -0.765682258213245, |
| "ref_energy_diff": -0.22840305711019135 |
| }, |
| { |
| "structure_id": "0781", |
| "abs_deviation": 0.2772339773899174, |
| "predicted_energy_diff": -9.05306670005072, |
| "ref_energy_diff": -9.330300677440638 |
| }, |
| { |
| "structure_id": "0920", |
| "abs_deviation": 1.2579312701588738, |
| "predicted_energy_diff": -24.299151665061512, |
| "ref_energy_diff": -25.557082935220386 |
| }, |
| { |
| "structure_id": "0578", |
| "abs_deviation": 0.5650100427627519, |
| "predicted_energy_diff": -8.152264043329255, |
| "ref_energy_diff": -7.587254000566504 |
| }, |
| { |
| "structure_id": "1654", |
| "abs_deviation": 1.6753267349187955, |
| "predicted_energy_diff": -17.453051473978377, |
| "ref_energy_diff": -19.128378208897175 |
| }, |
| { |
| "structure_id": "0786", |
| "abs_deviation": 1.4481115081811902, |
| "predicted_energy_diff": 1.3061638522461239, |
| "ref_energy_diff": -0.14194765593506625 |
| }, |
| { |
| "structure_id": "1466", |
| "abs_deviation": 0.862952154727649, |
| "predicted_energy_diff": -1.2611237194100506, |
| "ref_energy_diff": -0.39817156468240156 |
| }, |
| { |
| "structure_id": "1002", |
| "abs_deviation": 0.4142759859873173, |
| "predicted_energy_diff": -6.238058397796143, |
| "ref_energy_diff": -6.652334383783461 |
| }, |
| { |
| "structure_id": "1230", |
| "abs_deviation": 0.11660781948743522, |
| "predicted_energy_diff": -7.79194298064067, |
| "ref_energy_diff": -7.675335161153234 |
| }, |
| { |
| "structure_id": "0918", |
| "abs_deviation": 3.068767319736451, |
| "predicted_energy_diff": -17.993533068011256, |
| "ref_energy_diff": -21.062300387747708 |
| }, |
| { |
| "structure_id": "0124", |
| "abs_deviation": 1.148394354316141, |
| "predicted_energy_diff": -1.4863243835904167, |
| "ref_energy_diff": -0.33793002927427584 |
| }, |
| { |
| "structure_id": "0316", |
| "abs_deviation": 0.5275076489690484, |
| "predicted_energy_diff": -7.746902847804597, |
| "ref_energy_diff": -7.219395198835548 |
| }, |
| { |
| "structure_id": "0772", |
| "abs_deviation": 0.3773297988014485, |
| "predicted_energy_diff": -6.710979792574912, |
| "ref_energy_diff": -7.088309591376361 |
| }, |
| { |
| "structure_id": "1492", |
| "abs_deviation": 0.3277505522100748, |
| "predicted_energy_diff": -13.106678655297312, |
| "ref_energy_diff": -13.434429207507387 |
| }, |
| { |
| "structure_id": "0540", |
| "abs_deviation": 0.697394288847985, |
| "predicted_energy_diff": -10.832151947075612, |
| "ref_energy_diff": -11.529546235923599 |
| }, |
| { |
| "structure_id": "1459", |
| "abs_deviation": 0.3851809422052739, |
| "predicted_energy_diff": -3.3329698298694193, |
| "ref_energy_diff": -2.9477888876641454 |
| }, |
| { |
| "structure_id": "0329", |
| "abs_deviation": 0.2906855040160637, |
| "predicted_energy_diff": -3.1077691656890534, |
| "ref_energy_diff": -3.398454669705117 |
| }, |
| { |
| "structure_id": "0927", |
| "abs_deviation": 0.30433206297044885, |
| "predicted_energy_diff": -43.193487389794235, |
| "ref_energy_diff": -42.88915532682378 |
| }, |
| { |
| "structure_id": "1298", |
| "abs_deviation": 1.5981022566258831, |
| "predicted_energy_diff": -22.092185156093922, |
| "ref_energy_diff": -23.690287412719805 |
| }, |
| { |
| "structure_id": "0944", |
| "abs_deviation": 0.20077798957349313, |
| "predicted_energy_diff": -3.242889564197273, |
| "ref_energy_diff": -3.443667553770766 |
| }, |
| { |
| "structure_id": "0711", |
| "abs_deviation": 0.10249083460722738, |
| "predicted_energy_diff": -7.544222250042266, |
| "ref_energy_diff": -7.646713084649495 |
| }, |
| { |
| "structure_id": "0523", |
| "abs_deviation": 3.7811804915023806, |
| "predicted_energy_diff": 1.1485233873198675, |
| "ref_energy_diff": -2.6326571041825133 |
| }, |
| { |
| "structure_id": "1095", |
| "abs_deviation": 0.01764588977839573, |
| "predicted_energy_diff": -14.457882640379509, |
| "ref_energy_diff": -14.475528530157904 |
| }, |
| { |
| "structure_id": "0147", |
| "abs_deviation": 1.2585583994818843, |
| "predicted_energy_diff": -2.252006641803662, |
| "ref_energy_diff": -3.510565041285546 |
| }, |
| { |
| "structure_id": "0375", |
| "abs_deviation": 1.5173097074115454, |
| "predicted_energy_diff": -5.359775807492715, |
| "ref_energy_diff": -3.8424661000811695 |
| }, |
| { |
| "structure_id": "1061", |
| "abs_deviation": 0.145146529856188, |
| "predicted_energy_diff": -7.65682258213245, |
| "ref_energy_diff": -7.511676052276262 |
| }, |
| { |
| "structure_id": "1253", |
| "abs_deviation": 0.9839458414166058, |
| "predicted_energy_diff": -15.04340436724846, |
| "ref_energy_diff": -16.027350208665066 |
| }, |
| { |
| "structure_id": "0381", |
| "abs_deviation": 0.7781107060045175, |
| "predicted_energy_diff": -0.15764046492625633, |
| "ref_energy_diff": -0.9357511709307739 |
| }, |
| { |
| "structure_id": "1637", |
| "abs_deviation": 0.1400208041622025, |
| "predicted_energy_diff": -7.071300855263498, |
| "ref_energy_diff": -7.211321659425701 |
| }, |
| { |
| "structure_id": "1405", |
| "abs_deviation": 1.2476508548191716, |
| "predicted_energy_diff": -4.413933017935177, |
| "ref_energy_diff": -3.1662821631160054 |
| }, |
| { |
| "structure_id": "1059", |
| "abs_deviation": 0.024195362173371603, |
| "predicted_energy_diff": -4.278812619426957, |
| "ref_energy_diff": -4.303007981600329 |
| }, |
| { |
| "structure_id": "0729", |
| "abs_deviation": 0.7105937152376196, |
| "predicted_energy_diff": -4.59409354927947, |
| "ref_energy_diff": -5.3046872645170895 |
| }, |
| { |
| "structure_id": "0943", |
| "abs_deviation": 1.5135881800340913, |
| "predicted_energy_diff": -9.953869356772184, |
| "ref_energy_diff": -11.467457536806275 |
| }, |
| { |
| "structure_id": "1402", |
| "abs_deviation": 1.271036692597696, |
| "predicted_energy_diff": -2.5222474388201013, |
| "ref_energy_diff": -1.2512107462224051 |
| }, |
| { |
| "structure_id": "1254", |
| "abs_deviation": 0.9317002904380359, |
| "predicted_energy_diff": -11.079872677674016, |
| "ref_energy_diff": -12.011572968112052 |
| }, |
| { |
| "structure_id": "0386", |
| "abs_deviation": 0.8908297330350956, |
| "predicted_energy_diff": -9.751188759009855, |
| "ref_energy_diff": -10.64201849204495 |
| }, |
| { |
| "structure_id": "0988", |
| "abs_deviation": 0.34111668335252276, |
| "predicted_energy_diff": -1.4412842507543435, |
| "ref_energy_diff": -1.7824009341068663 |
| }, |
| { |
| "structure_id": "1066", |
| "abs_deviation": 0.1743386952918271, |
| "predicted_energy_diff": -8.017143644821036, |
| "ref_energy_diff": -8.191482340112863 |
| }, |
| { |
| "structure_id": "0372", |
| "abs_deviation": 0.8049054738991983, |
| "predicted_energy_diff": -2.5672875716561743, |
| "ref_energy_diff": -1.762382097756976 |
| }, |
| { |
| "structure_id": "1092", |
| "abs_deviation": 0.12481764208579829, |
| "predicted_energy_diff": -7.409101851534047, |
| "ref_energy_diff": -7.2842842094482485 |
| }, |
| { |
| "structure_id": "0140", |
| "abs_deviation": 0.4991978722811913, |
| "predicted_energy_diff": -4.639133682115543, |
| "ref_energy_diff": -4.139935809834352 |
| }, |
| { |
| "structure_id": "0524", |
| "abs_deviation": 2.609094622586685, |
| "predicted_energy_diff": -0.9908829223936112, |
| "ref_energy_diff": -3.5999775449802964 |
| }, |
| { |
| "structure_id": "0716", |
| "abs_deviation": 1.0368149265339257, |
| "predicted_energy_diff": -5.359775807492715, |
| "ref_energy_diff": -6.396590734026641 |
| }, |
| { |
| "structure_id": "1639", |
| "abs_deviation": 0.3240468252900703, |
| "predicted_energy_diff": -8.084703844075145, |
| "ref_energy_diff": -8.408750669365215 |
| }, |
| { |
| "structure_id": "0981", |
| "abs_deviation": 0.22653356846782974, |
| "predicted_energy_diff": -0.5404815940328789, |
| "ref_energy_diff": -0.7670151625007086 |
| }, |
| { |
| "structure_id": "0975", |
| "abs_deviation": 0.7358572812446472, |
| "predicted_energy_diff": -5.832697202271484, |
| "ref_energy_diff": -6.568554483516131 |
| }, |
| { |
| "structure_id": "0149", |
| "abs_deviation": 1.9139799934834558, |
| "predicted_energy_diff": -6.598379460484729, |
| "ref_energy_diff": -8.512359453968184 |
| }, |
| { |
| "structure_id": "1262", |
| "abs_deviation": 2.5840913479536503, |
| "predicted_energy_diff": -40.44603928679376, |
| "ref_energy_diff": -37.86194793884012 |
| }, |
| { |
| "structure_id": "0182", |
| "abs_deviation": 0.8398564232934032, |
| "predicted_energy_diff": -3.242889564197273, |
| "ref_energy_diff": -4.082745987490676 |
| }, |
| { |
| "structure_id": "1050", |
| "abs_deviation": 0.8339054436232552, |
| "predicted_energy_diff": -4.233772486590884, |
| "ref_energy_diff": -3.399867042967629 |
| }, |
| { |
| "structure_id": "1434", |
| "abs_deviation": 1.0614295502885471, |
| "predicted_energy_diff": -8.962986434378573, |
| "ref_energy_diff": -10.02441598466712 |
| }, |
| { |
| "structure_id": "1606", |
| "abs_deviation": 1.163749515403795, |
| "predicted_energy_diff": -13.37691945231375, |
| "ref_energy_diff": -14.540668967717545 |
| }, |
| { |
| "structure_id": "0512", |
| "abs_deviation": 1.1647461046921777, |
| "predicted_energy_diff": -11.890595068723334, |
| "ref_energy_diff": -13.055341173415512 |
| }, |
| { |
| "structure_id": "0720", |
| "abs_deviation": 2.29305528662621, |
| "predicted_energy_diff": -9.413387762739307, |
| "ref_energy_diff": -11.706443049365516 |
| }, |
| { |
| "structure_id": "0344", |
| "abs_deviation": 0.7025669887695074, |
| "predicted_energy_diff": -4.45897315077125, |
| "ref_energy_diff": -3.756406162001743 |
| }, |
| { |
| "structure_id": "1296", |
| "abs_deviation": 1.0013196860081095, |
| "predicted_energy_diff": -3.6032106268858586, |
| "ref_energy_diff": -2.6018909408777495 |
| }, |
| { |
| "structure_id": "0176", |
| "abs_deviation": 0.710974382657617, |
| "predicted_energy_diff": -5.517416272418972, |
| "ref_energy_diff": -6.228390655076589 |
| }, |
| { |
| "structure_id": "0718", |
| "abs_deviation": 0.3982623032773695, |
| "predicted_energy_diff": -9.413387762739307, |
| "ref_energy_diff": -9.015125459461936 |
| }, |
| { |
| "structure_id": "0972", |
| "abs_deviation": 0.0989425265027754, |
| "predicted_energy_diff": -15.3136451642649, |
| "ref_energy_diff": -15.412587690767674 |
| }, |
| { |
| "structure_id": "0388", |
| "abs_deviation": 0.567083859374459, |
| "predicted_energy_diff": -13.061638522461239, |
| "ref_energy_diff": -13.628722381835697 |
| }, |
| { |
| "structure_id": "0986", |
| "abs_deviation": 0.61873250884162, |
| "predicted_energy_diff": -5.630016604509154, |
| "ref_energy_diff": -6.248749113350774 |
| }, |
| { |
| "structure_id": "1068", |
| "abs_deviation": 0.7007087006605335, |
| "predicted_energy_diff": -0.045040132836073235, |
| "ref_energy_diff": -0.7457488334966067 |
| }, |
| { |
| "structure_id": "0171", |
| "abs_deviation": 1.1522011919412078, |
| "predicted_energy_diff": -17.25037087621605, |
| "ref_energy_diff": -18.40257206815726 |
| }, |
| { |
| "structure_id": "0343", |
| "abs_deviation": 0.5105882794521948, |
| "predicted_energy_diff": -4.976934678386092, |
| "ref_energy_diff": -4.466346398933898 |
| }, |
| { |
| "structure_id": "1291", |
| "abs_deviation": 0.6273219979651792, |
| "predicted_energy_diff": -1.126003320901831, |
| "ref_energy_diff": -0.49868132293665174 |
| }, |
| { |
| "structure_id": "0727", |
| "abs_deviation": 0.7050794239851996, |
| "predicted_energy_diff": -11.169952943346162, |
| "ref_energy_diff": -10.464873519360962 |
| }, |
| { |
| "structure_id": "0515", |
| "abs_deviation": 1.9889072629618896, |
| "predicted_energy_diff": -20.988701901610128, |
| "ref_energy_diff": -22.977609164572016 |
| }, |
| { |
| "structure_id": "1601", |
| "abs_deviation": 0.39141724778404624, |
| "predicted_energy_diff": -4.796774147041799, |
| "ref_energy_diff": -5.188191394825846 |
| }, |
| { |
| "structure_id": "1433", |
| "abs_deviation": 1.776065678157774, |
| "predicted_energy_diff": -18.5114945956261, |
| "ref_energy_diff": -20.287560273783875 |
| }, |
| { |
| "structure_id": "0185", |
| "abs_deviation": 0.07412789409227356, |
| "predicted_energy_diff": -23.5559894732663, |
| "ref_energy_diff": -23.48186157917403 |
| }, |
| { |
| "structure_id": "1057", |
| "abs_deviation": 0.4500318545528854, |
| "predicted_energy_diff": -2.409647106729918, |
| "ref_energy_diff": -1.9596152521770327 |
| }, |
| { |
| "structure_id": "1265", |
| "abs_deviation": 3.375917766811167, |
| "predicted_energy_diff": -11.620354271706894, |
| "ref_energy_diff": -8.244436504895727 |
| }, |
| { |
| "structure_id": "0317", |
| "abs_deviation": 0.05244904181378224, |
| "predicted_energy_diff": -0.27024079701643944, |
| "ref_energy_diff": -0.3226898388302216 |
| }, |
| { |
| "structure_id": "0125", |
| "abs_deviation": 1.2333589025711649, |
| "predicted_energy_diff": -8.152264043329255, |
| "ref_energy_diff": -6.918905140758091 |
| }, |
| { |
| "structure_id": "0919", |
| "abs_deviation": 1.4089877364546404, |
| "predicted_energy_diff": -10.224110153788624, |
| "ref_energy_diff": -8.815122417333983 |
| }, |
| { |
| "structure_id": "1493", |
| "abs_deviation": 0.10564883602163215, |
| "predicted_energy_diff": -11.39515360752653, |
| "ref_energy_diff": -11.50080244354816 |
| }, |
| { |
| "structure_id": "1467", |
| "abs_deviation": 0.44106389569091936, |
| "predicted_energy_diff": -3.513130361213712, |
| "ref_energy_diff": -3.072066465522793 |
| }, |
| { |
| "structure_id": "1655", |
| "abs_deviation": 0.9563963455691762, |
| "predicted_energy_diff": -3.5581704940497856, |
| "ref_energy_diff": -4.514566839618961 |
| }, |
| { |
| "structure_id": "0926", |
| "abs_deviation": 0.927083681728447, |
| "predicted_energy_diff": 0.29276086343447605, |
| "ref_energy_diff": -0.634322818293971 |
| }, |
| { |
| "structure_id": "0328", |
| "abs_deviation": 0.7991276674443647, |
| "predicted_energy_diff": -5.269695541820568, |
| "ref_energy_diff": -6.0688232092649335 |
| }, |
| { |
| "structure_id": "1458", |
| "abs_deviation": 0.16568122948821795, |
| "predicted_energy_diff": -3.569430527258804, |
| "ref_energy_diff": -3.735111756747022 |
| }, |
| { |
| "structure_id": "1004", |
| "abs_deviation": 0.7928928308877137, |
| "predicted_energy_diff": -11.620354271706894, |
| "ref_energy_diff": -12.413247102594609 |
| }, |
| { |
| "structure_id": "1652", |
| "abs_deviation": 0.01486924073479556, |
| "predicted_energy_diff": -6.508299194812582, |
| "ref_energy_diff": -6.493429954077787 |
| }, |
| { |
| "structure_id": "0780", |
| "abs_deviation": 2.1509125546542434, |
| "predicted_energy_diff": -8.512585106017841, |
| "ref_energy_diff": -6.361672551363598 |
| }, |
| { |
| "structure_id": "1460", |
| "abs_deviation": 0.31325376011479356, |
| "predicted_energy_diff": -5.292215608238605, |
| "ref_energy_diff": -5.605469368353399 |
| }, |
| { |
| "structure_id": "1494", |
| "abs_deviation": 0.2789280951773212, |
| "predicted_energy_diff": -0.4954414611968056, |
| "ref_energy_diff": -0.21651336601948437 |
| }, |
| { |
| "structure_id": "0122", |
| "abs_deviation": 0.9342869667456206, |
| "predicted_energy_diff": -11.327593408272419, |
| "ref_energy_diff": -10.393306441526798 |
| }, |
| { |
| "structure_id": "0310", |
| "abs_deviation": 0.8185196212867599, |
| "predicted_energy_diff": -8.06218377765711, |
| "ref_energy_diff": -8.880703398943869 |
| }, |
| { |
| "structure_id": "1209", |
| "abs_deviation": 1.20284760686525, |
| "predicted_energy_diff": -8.535105172435879, |
| "ref_energy_diff": -7.332257565570628 |
| }, |
| { |
| "structure_id": "0579", |
| "abs_deviation": 0.2693221570510844, |
| "predicted_energy_diff": -5.945297534361667, |
| "ref_energy_diff": -5.675975377310583 |
| }, |
| { |
| "structure_id": "1664", |
| "abs_deviation": 0.07148474246016598, |
| "predicted_energy_diff": -10.494350950805064, |
| "ref_energy_diff": -10.422866208344898 |
| }, |
| { |
| "structure_id": "0584", |
| "abs_deviation": 0.5533865903183995, |
| "predicted_energy_diff": -3.963531689574445, |
| "ref_energy_diff": -3.410145099256045 |
| }, |
| { |
| "structure_id": "1456", |
| "abs_deviation": 0.14929104529292536, |
| "predicted_energy_diff": -15.966727090387963, |
| "ref_energy_diff": -15.817436045095036 |
| }, |
| { |
| "structure_id": "1200", |
| "abs_deviation": 0.7254252036014011, |
| "predicted_energy_diff": -9.998909489608257, |
| "ref_energy_diff": -9.273484286006857 |
| }, |
| { |
| "structure_id": "0114", |
| "abs_deviation": 0.19684203832277222, |
| "predicted_energy_diff": -8.06218377765711, |
| "ref_energy_diff": -7.865341739334337 |
| }, |
| { |
| "structure_id": "0928", |
| "abs_deviation": 0.36919419888029203, |
| "predicted_energy_diff": -53.39507747716482, |
| "ref_energy_diff": -53.76427167604511 |
| }, |
| { |
| "structure_id": "0326", |
| "abs_deviation": 0.6185085701547334, |
| "predicted_energy_diff": -5.630016604509154, |
| "ref_energy_diff": -6.248525174663888 |
| }, |
| { |
| "structure_id": "0570", |
| "abs_deviation": 0.09615938131172536, |
| "predicted_energy_diff": -1.53136451642649, |
| "ref_energy_diff": -1.4352051351147646 |
| }, |
| { |
| "structure_id": "1469", |
| "abs_deviation": 1.228417158632171, |
| "predicted_energy_diff": -4.143692220918737, |
| "ref_energy_diff": -5.372109379550909 |
| }, |
| { |
| "structure_id": "0319", |
| "abs_deviation": 0.07472050171003437, |
| "predicted_energy_diff": -5.765137003017374, |
| "ref_energy_diff": -5.69041650130734 |
| }, |
| { |
| "structure_id": "0917", |
| "abs_deviation": 0.6415300535758496, |
| "predicted_energy_diff": -3.3329698298694193, |
| "ref_energy_diff": -3.9744998834452687 |
| }, |
| { |
| "structure_id": "0577", |
| "abs_deviation": 0.5221395154553139, |
| "predicted_energy_diff": -7.341541652279937, |
| "ref_energy_diff": -6.819402136824624 |
| }, |
| { |
| "structure_id": "0745", |
| "abs_deviation": 1.6715988635352705, |
| "predicted_energy_diff": -3.963531689574445, |
| "ref_energy_diff": -2.291932826039174 |
| }, |
| { |
| "structure_id": "0321", |
| "abs_deviation": 2.006317469342975, |
| "predicted_energy_diff": -10.44931081796899, |
| "ref_energy_diff": -12.455628287311965 |
| }, |
| { |
| "structure_id": "1035", |
| "abs_deviation": 0.03705595310099735, |
| "predicted_energy_diff": -11.868075002305297, |
| "ref_energy_diff": -11.905130955406294 |
| }, |
| { |
| "structure_id": "0583", |
| "abs_deviation": 0.3880240264854929, |
| "predicted_energy_diff": -4.323852752263031, |
| "ref_energy_diff": -4.711876778748524 |
| }, |
| { |
| "structure_id": "1451", |
| "abs_deviation": 0.8112990500390915, |
| "predicted_energy_diff": -16.30452808665851, |
| "ref_energy_diff": -15.49322903661942 |
| }, |
| { |
| "structure_id": "1663", |
| "abs_deviation": 1.2475563526651172, |
| "predicted_energy_diff": -17.633212005322672, |
| "ref_energy_diff": -18.88076835798779 |
| }, |
| { |
| "structure_id": "0548", |
| "abs_deviation": 0.02977836239371691, |
| "predicted_energy_diff": -2.747448103000467, |
| "ref_energy_diff": -2.7772264653941843 |
| }, |
| { |
| "structure_id": "1238", |
| "abs_deviation": 0.4674514811992949, |
| "predicted_energy_diff": -12.678797393354616, |
| "ref_energy_diff": -12.211345912155322 |
| }, |
| { |
| "structure_id": "0896", |
| "abs_deviation": 0.5781567528147389, |
| "predicted_energy_diff": -3.5581704940497856, |
| "ref_energy_diff": -2.9800137412350467 |
| }, |
| { |
| "structure_id": "0298", |
| "abs_deviation": 0.42478942357152455, |
| "predicted_energy_diff": -3.175329364943163, |
| "ref_energy_diff": -3.6001187885146875 |
| }, |
| { |
| "structure_id": "0608", |
| "abs_deviation": 0.5163321108117347, |
| "predicted_energy_diff": -1.2160835865739774, |
| "ref_energy_diff": -1.732415697385712 |
| }, |
| { |
| "structure_id": "0862", |
| "abs_deviation": 1.3687922535889143, |
| "predicted_energy_diff": -42.15756433456455, |
| "ref_energy_diff": -40.78877208097563 |
| }, |
| { |
| "structure_id": "1523", |
| "abs_deviation": 0.3631954377985554, |
| "predicted_energy_diff": -5.224655408984495, |
| "ref_energy_diff": -4.86145997118594 |
| }, |
| { |
| "structure_id": "1147", |
| "abs_deviation": 0.5792830576666825, |
| "predicted_energy_diff": -5.0895350104762755, |
| "ref_energy_diff": -4.510251952809593 |
| }, |
| { |
| "structure_id": "0095", |
| "abs_deviation": 2.769152130377627, |
| "predicted_energy_diff": -8.197304176165328, |
| "ref_energy_diff": -10.966456306542955 |
| }, |
| { |
| "structure_id": "1381", |
| "abs_deviation": 0.3258037392533833, |
| "predicted_energy_diff": -25.492715185217453, |
| "ref_energy_diff": -25.166911445964068 |
| }, |
| { |
| "structure_id": "0253", |
| "abs_deviation": 1.2247529759285865, |
| "predicted_energy_diff": -7.92706337914889, |
| "ref_energy_diff": -6.702310403220303 |
| }, |
| { |
| "structure_id": "0061", |
| "abs_deviation": 2.3824079644045075, |
| "predicted_energy_diff": -13.692200382166263, |
| "ref_energy_diff": -11.309792417761756 |
| }, |
| { |
| "structure_id": "0405", |
| "abs_deviation": 1.8309103903911637, |
| "predicted_energy_diff": -22.204785488184104, |
| "ref_energy_diff": -20.37387509779294 |
| }, |
| { |
| "structure_id": "0637", |
| "abs_deviation": 0.7071461817738413, |
| "predicted_energy_diff": -11.260033209018308, |
| "ref_energy_diff": -11.96717939079215 |
| }, |
| { |
| "structure_id": "0865", |
| "abs_deviation": 0.8012422228360956, |
| "predicted_energy_diff": -8.06218377765711, |
| "ref_energy_diff": -7.260941554821014 |
| }, |
| { |
| "structure_id": "0059", |
| "abs_deviation": 1.3473821119290978, |
| "predicted_energy_diff": -11.169952943346162, |
| "ref_energy_diff": -12.517335055275261 |
| }, |
| { |
| "structure_id": "0630", |
| "abs_deviation": 0.5622694326854489, |
| "predicted_energy_diff": -9.908829223936111, |
| "ref_energy_diff": -10.47109865662156 |
| }, |
| { |
| "structure_id": "0402", |
| "abs_deviation": 0.17416167105815558, |
| "predicted_energy_diff": -0.765682258213245, |
| "ref_energy_diff": -0.9398439292714006 |
| }, |
| { |
| "structure_id": "0066", |
| "abs_deviation": 0.40136104136704304, |
| "predicted_energy_diff": -8.152264043329255, |
| "ref_energy_diff": -8.553625084696298 |
| }, |
| { |
| "structure_id": "1386", |
| "abs_deviation": 0.5551315243331157, |
| "predicted_energy_diff": -3.6032106268858586, |
| "ref_energy_diff": -4.158342151218974 |
| }, |
| { |
| "structure_id": "0254", |
| "abs_deviation": 1.8952286962496374, |
| "predicted_energy_diff": -1.1935635201559407, |
| "ref_energy_diff": -3.088792216405578 |
| }, |
| { |
| "structure_id": "1140", |
| "abs_deviation": 0.4446074624961681, |
| "predicted_energy_diff": -10.674511482149356, |
| "ref_energy_diff": -10.229904019653189 |
| }, |
| { |
| "structure_id": "1372", |
| "abs_deviation": 0.40619613495439993, |
| "predicted_energy_diff": -4.999454744804129, |
| "ref_energy_diff": -5.405650879758529 |
| }, |
| { |
| "structure_id": "0853", |
| "abs_deviation": 0.16462438191578793, |
| "predicted_energy_diff": -10.899712146329723, |
| "ref_energy_diff": -11.06433652824551 |
| }, |
| { |
| "structure_id": "1149", |
| "abs_deviation": 0.043577213148661365, |
| "predicted_energy_diff": -6.3956988627224, |
| "ref_energy_diff": -6.352121649573738 |
| }, |
| { |
| "structure_id": "0050", |
| "abs_deviation": 0.8220902934188812, |
| "predicted_energy_diff": -10.336710485878807, |
| "ref_energy_diff": -9.514620192459926 |
| }, |
| { |
| "structure_id": "1182", |
| "abs_deviation": 0.11113715648478023, |
| "predicted_energy_diff": -17.272890942634085, |
| "ref_energy_diff": -17.161753786149305 |
| }, |
| { |
| "structure_id": "0262", |
| "abs_deviation": 1.0219749035295609, |
| "predicted_energy_diff": -26.325957642684806, |
| "ref_energy_diff": -27.347932546214366 |
| }, |
| { |
| "structure_id": "0606", |
| "abs_deviation": 0.20427432375834734, |
| "predicted_energy_diff": -1.6214447820986364, |
| "ref_energy_diff": -1.417170458340289 |
| }, |
| { |
| "structure_id": "0434", |
| "abs_deviation": 1.3528787412746541, |
| "predicted_energy_diff": -0.5855217268689521, |
| "ref_energy_diff": -1.9384004681436062 |
| }, |
| { |
| "structure_id": "1512", |
| "abs_deviation": 0.2769189103375379, |
| "predicted_energy_diff": -4.4364530843532135, |
| "ref_energy_diff": -4.1595341740156755 |
| }, |
| { |
| "structure_id": "0898", |
| "abs_deviation": 0.6847259883060778, |
| "predicted_energy_diff": -4.4814932171892865, |
| "ref_energy_diff": -5.166219205495365 |
| }, |
| { |
| "structure_id": "1176", |
| "abs_deviation": 0.05162423289414903, |
| "predicted_energy_diff": -6.305618597050253, |
| "ref_energy_diff": -6.253994364156104 |
| }, |
| { |
| "structure_id": "1344", |
| "abs_deviation": 0.09025491701205764, |
| "predicted_energy_diff": -0.9908829223936112, |
| "ref_energy_diff": -0.9006280053815535 |
| }, |
| { |
| "structure_id": "1388", |
| "abs_deviation": 0.9140155897587946, |
| "predicted_energy_diff": -5.675056737345227, |
| "ref_energy_diff": -4.761041147586433 |
| }, |
| { |
| "structure_id": "1343", |
| "abs_deviation": 0.2906940963755712, |
| "predicted_energy_diff": -4.706693881369653, |
| "ref_energy_diff": -4.997387977745224 |
| }, |
| { |
| "structure_id": "1171", |
| "abs_deviation": 3.590148943436598, |
| "predicted_energy_diff": 2.882568501508687, |
| "ref_energy_diff": -0.7075804419279108 |
| }, |
| { |
| "structure_id": "1515", |
| "abs_deviation": 0.5470175621291854, |
| "predicted_energy_diff": -1.4412842507543435, |
| "ref_energy_diff": -1.988301812883529 |
| }, |
| { |
| "structure_id": "0433", |
| "abs_deviation": 0.3391398248015307, |
| "predicted_energy_diff": 0.18016053134429294, |
| "ref_energy_diff": -0.15897929345723774 |
| }, |
| { |
| "structure_id": "0601", |
| "abs_deviation": 0.5928150218216245, |
| "predicted_energy_diff": -1.6214447820986364, |
| "ref_energy_diff": -2.214259803920261 |
| }, |
| { |
| "structure_id": "0265", |
| "abs_deviation": 1.448230069394892, |
| "predicted_energy_diff": -1.4863243835904167, |
| "ref_energy_diff": -2.9345544529853087 |
| }, |
| { |
| "structure_id": "0057", |
| "abs_deviation": 0.1013452580525275, |
| "predicted_energy_diff": -12.18335593215781, |
| "ref_energy_diff": -12.284701190210338 |
| }, |
| { |
| "structure_id": "1185", |
| "abs_deviation": 1.491192668285647, |
| "predicted_energy_diff": -7.836983113476743, |
| "ref_energy_diff": -6.345790445191096 |
| }, |
| { |
| "structure_id": "1317", |
| "abs_deviation": 1.5209577361990507, |
| "predicted_energy_diff": -1.756565180606856, |
| "ref_energy_diff": -3.277522916805907 |
| }, |
| { |
| "structure_id": "0493", |
| "abs_deviation": 0.8174115457992412, |
| "predicted_energy_diff": -8.33242457467355, |
| "ref_energy_diff": -7.515013028874307 |
| }, |
| { |
| "structure_id": "0655", |
| "abs_deviation": 0.04217261134497124, |
| "predicted_energy_diff": -7.183901187353681, |
| "ref_energy_diff": -7.14172857600871 |
| }, |
| { |
| "structure_id": "0003", |
| "abs_deviation": 0.29971497925424956, |
| "predicted_energy_diff": -2.229486575385625, |
| "ref_energy_diff": -2.5292015546398745 |
| }, |
| { |
| "structure_id": "0231", |
| "abs_deviation": 0.5496117262087581, |
| "predicted_energy_diff": -2.747448103000467, |
| "ref_energy_diff": -2.1978363767917095 |
| }, |
| { |
| "structure_id": "1328", |
| "abs_deviation": 0.4905456837532039, |
| "predicted_energy_diff": -0.31528092985251266, |
| "ref_energy_diff": -0.8058266136057165 |
| }, |
| { |
| "structure_id": "0800", |
| "abs_deviation": 0.10054139732710199, |
| "predicted_energy_diff": -18.061093267265367, |
| "ref_energy_diff": -17.960551869938264 |
| }, |
| { |
| "structure_id": "0236", |
| "abs_deviation": 0.5964164982834375, |
| "predicted_energy_diff": -4.3463728186810675, |
| "ref_energy_diff": -3.74995632039763 |
| }, |
| { |
| "structure_id": "0652", |
| "abs_deviation": 0.44009399213464373, |
| "predicted_energy_diff": -11.12491281051009, |
| "ref_energy_diff": -11.565006802644733 |
| }, |
| { |
| "structure_id": "1546", |
| "abs_deviation": 0.5336688440226881, |
| "predicted_energy_diff": -8.760305836616244, |
| "ref_energy_diff": -8.226636992593557 |
| }, |
| { |
| "structure_id": "1310", |
| "abs_deviation": 1.0998414197422193, |
| "predicted_energy_diff": -2.116886243295442, |
| "ref_energy_diff": -1.0170448235532228 |
| }, |
| { |
| "structure_id": "1122", |
| "abs_deviation": 0.9058822866397355, |
| "predicted_energy_diff": -10.85467201349365, |
| "ref_energy_diff": -11.760554300133386 |
| }, |
| { |
| "structure_id": "0699", |
| "abs_deviation": 0.6751411643159553, |
| "predicted_energy_diff": -28.69056461657865, |
| "ref_energy_diff": -29.365705780894604 |
| }, |
| { |
| "structure_id": "1579", |
| "abs_deviation": 0.2480817250097237, |
| "predicted_energy_diff": -6.981220589591351, |
| "ref_energy_diff": -7.2293023146010755 |
| }, |
| { |
| "structure_id": "0456", |
| "abs_deviation": 0.8686073114051714, |
| "predicted_energy_diff": -19.344737053093453, |
| "ref_energy_diff": -18.476129741688283 |
| }, |
| { |
| "structure_id": "1584", |
| "abs_deviation": 0.46471004787228026, |
| "predicted_energy_diff": -12.611237194100505, |
| "ref_energy_diff": -12.146527146228225 |
| }, |
| { |
| "structure_id": "0664", |
| "abs_deviation": 1.1809623027623535, |
| "predicted_energy_diff": -2.7924882358365406, |
| "ref_energy_diff": -3.973450538598894 |
| }, |
| { |
| "structure_id": "0200", |
| "abs_deviation": 0.5626862728403836, |
| "predicted_energy_diff": 0.5404815940328789, |
| "ref_energy_diff": -0.022204678807504864 |
| }, |
| { |
| "structure_id": "0032", |
| "abs_deviation": 0.22263264614418216, |
| "predicted_energy_diff": -2.116886243295442, |
| "ref_energy_diff": -1.89425359715126 |
| }, |
| { |
| "structure_id": "1326", |
| "abs_deviation": 0.5695659237815934, |
| "predicted_energy_diff": -3.017688900016907, |
| "ref_energy_diff": -2.448122976235313 |
| }, |
| { |
| "structure_id": "1114", |
| "abs_deviation": 0.7203746299599718, |
| "predicted_energy_diff": -4.999454744804129, |
| "ref_energy_diff": -5.7198293747641005 |
| }, |
| { |
| "structure_id": "1570", |
| "abs_deviation": 0.9630366995560764, |
| "predicted_energy_diff": -9.18818709855894, |
| "ref_energy_diff": -10.151223798115016 |
| }, |
| { |
| "structure_id": "0690", |
| "abs_deviation": 2.7821390954213063, |
| "predicted_energy_diff": -4.639133682115543, |
| "ref_energy_diff": -1.856994586694237 |
| }, |
| { |
| "structure_id": "0831", |
| "abs_deviation": 1.2888091156806019, |
| "predicted_energy_diff": -1.6214447820986364, |
| "ref_energy_diff": -2.9102538977792385 |
| }, |
| { |
| "structure_id": "0469", |
| "abs_deviation": 1.230091882525521, |
| "predicted_energy_diff": -9.953869356772184, |
| "ref_energy_diff": -8.723777474246663 |
| }, |
| { |
| "structure_id": "1319", |
| "abs_deviation": 1.1488463433243146, |
| "predicted_energy_diff": -1.6664849149347096, |
| "ref_energy_diff": -0.5176385716103952 |
| }, |
| { |
| "structure_id": "0697", |
| "abs_deviation": 1.5249068849488694, |
| "predicted_energy_diff": -14.007481312018776, |
| "ref_energy_diff": -15.532388196967645 |
| }, |
| { |
| "structure_id": "1577", |
| "abs_deviation": 1.823960084104271, |
| "predicted_energy_diff": -16.754929415019244, |
| "ref_energy_diff": -18.578889499123516 |
| }, |
| { |
| "structure_id": "1113", |
| "abs_deviation": 0.08725642545168151, |
| "predicted_energy_diff": -4.774254080623763, |
| "ref_energy_diff": -4.861510506075445 |
| }, |
| { |
| "structure_id": "1321", |
| "abs_deviation": 1.3999308238379813, |
| "predicted_energy_diff": -5.584976471673081, |
| "ref_energy_diff": -4.1850456478351 |
| }, |
| { |
| "structure_id": "0035", |
| "abs_deviation": 0.22995819360106193, |
| "predicted_energy_diff": -4.571573482861433, |
| "ref_energy_diff": -4.801531676462496 |
| }, |
| { |
| "structure_id": "0809", |
| "abs_deviation": 0.015880215206589554, |
| "predicted_energy_diff": -1.5764046492625632, |
| "ref_energy_diff": -1.5605244340559736 |
| }, |
| { |
| "structure_id": "0207", |
| "abs_deviation": 0.23002532293291053, |
| "predicted_energy_diff": -2.7924882358365406, |
| "ref_energy_diff": -2.56246291290363 |
| }, |
| { |
| "structure_id": "0663", |
| "abs_deviation": 3.237930966332458e-05, |
| "predicted_energy_diff": 0.0, |
| "ref_energy_diff": -3.237930966332458e-05 |
| }, |
| { |
| "structure_id": "0451", |
| "abs_deviation": 0.5945726183867187, |
| "predicted_energy_diff": -6.26057846421418, |
| "ref_energy_diff": -6.855151082600899 |
| }, |
| { |
| "structure_id": "1548", |
| "abs_deviation": 0.6222782318429826, |
| "predicted_energy_diff": -13.106678655297312, |
| "ref_energy_diff": -13.728956887140294 |
| }, |
| { |
| "structure_id": "0238", |
| "abs_deviation": 0.300398206778246, |
| "predicted_energy_diff": -5.100795043685294, |
| "ref_energy_diff": -4.800396836907048 |
| }, |
| { |
| "structure_id": "0836", |
| "abs_deviation": 0.47274645056565456, |
| "predicted_energy_diff": -1.756565180606856, |
| "ref_energy_diff": -1.2838187300412016 |
| }, |
| { |
| "structure_id": "1389", |
| "abs_deviation": 0.06717971174433428, |
| "predicted_energy_diff": -2.7924882358365406, |
| "ref_energy_diff": -2.725308524092206 |
| }, |
| { |
| "structure_id": "0069", |
| "abs_deviation": 1.3712795158032827, |
| "predicted_energy_diff": -6.981220589591351, |
| "ref_energy_diff": -8.352500105394634 |
| }, |
| { |
| "structure_id": "0855", |
| "abs_deviation": 0.03398676710043438, |
| "predicted_energy_diff": -0.045040132836073235, |
| "ref_energy_diff": -0.011053365735638858 |
| }, |
| { |
| "structure_id": "0600", |
| "abs_deviation": 0.5971924165478573, |
| "predicted_energy_diff": -2.6573678373283207, |
| "ref_energy_diff": -2.0601754207804635 |
| }, |
| { |
| "structure_id": "0432", |
| "abs_deviation": 0.577420823865215, |
| "predicted_energy_diff": -1.5764046492625632, |
| "ref_energy_diff": -2.153825473127778 |
| }, |
| { |
| "structure_id": "0056", |
| "abs_deviation": 0.181211105360458, |
| "predicted_energy_diff": -8.670225570944098, |
| "ref_energy_diff": -8.851436676304555 |
| }, |
| { |
| "structure_id": "1184", |
| "abs_deviation": 1.300367392050154, |
| "predicted_energy_diff": -15.493805695609193, |
| "ref_energy_diff": -14.19343830355904 |
| }, |
| { |
| "structure_id": "0264", |
| "abs_deviation": 0.8573726136577916, |
| "predicted_energy_diff": -3.828411291066225, |
| "ref_energy_diff": -4.685783904724016 |
| }, |
| { |
| "structure_id": "1170", |
| "abs_deviation": 0.15961401663592711, |
| "predicted_energy_diff": -2.004285911205259, |
| "ref_energy_diff": -2.163899927841186 |
| }, |
| { |
| "structure_id": "0290", |
| "abs_deviation": 0.6542908914793678, |
| "predicted_energy_diff": -11.620354271706894, |
| "ref_energy_diff": -10.966063380227526 |
| }, |
| { |
| "structure_id": "1342", |
| "abs_deviation": 0.027110838106993843, |
| "predicted_energy_diff": -1.8016053134429293, |
| "ref_energy_diff": -1.7744944753359355 |
| }, |
| { |
| "structure_id": "1514", |
| "abs_deviation": 0.027639208295566996, |
| "predicted_energy_diff": -6.485779128394546, |
| "ref_energy_diff": -6.458139920098978 |
| }, |
| { |
| "structure_id": "1148", |
| "abs_deviation": 0.7078677117813732, |
| "predicted_energy_diff": -6.5758593940666925, |
| "ref_energy_diff": -7.283727105848065 |
| }, |
| { |
| "structure_id": "0852", |
| "abs_deviation": 1.0399190192283174, |
| "predicted_energy_diff": -19.817658447872223, |
| "ref_energy_diff": -20.85757746710054 |
| }, |
| { |
| "structure_id": "1513", |
| "abs_deviation": 0.2898502694479875, |
| "predicted_energy_diff": -5.810177135853447, |
| "ref_energy_diff": -5.52032686640546 |
| }, |
| { |
| "structure_id": "0297", |
| "abs_deviation": 0.06236828287388863, |
| "predicted_energy_diff": -4.413933017935177, |
| "ref_energy_diff": -4.476301300809066 |
| }, |
| { |
| "structure_id": "1345", |
| "abs_deviation": 0.082080623809142, |
| "predicted_energy_diff": -1.3737240515002336, |
| "ref_energy_diff": -1.2916434276910918 |
| }, |
| { |
| "structure_id": "1177", |
| "abs_deviation": 0.5676686287539453, |
| "predicted_energy_diff": -4.72921394778769, |
| "ref_energy_diff": -5.296882576541635 |
| }, |
| { |
| "structure_id": "0899", |
| "abs_deviation": 1.7581516794259555, |
| "predicted_energy_diff": -9.435907829157342, |
| "ref_energy_diff": -11.194059508583297 |
| }, |
| { |
| "structure_id": "0263", |
| "abs_deviation": 3.7534920074371803, |
| "predicted_energy_diff": 0.3603210626885859, |
| "ref_energy_diff": -3.3931709447485945 |
| }, |
| { |
| "structure_id": "0051", |
| "abs_deviation": 0.7148120060718491, |
| "predicted_energy_diff": -10.269150286624697, |
| "ref_energy_diff": -9.554338280552848 |
| }, |
| { |
| "structure_id": "1183", |
| "abs_deviation": 0.6397508862407695, |
| "predicted_energy_diff": -16.214447820986365, |
| "ref_energy_diff": -15.574696934745596 |
| }, |
| { |
| "structure_id": "0435", |
| "abs_deviation": 0.5976566461626175, |
| "predicted_energy_diff": -3.1528092985251264, |
| "ref_energy_diff": -3.7504659446877437 |
| }, |
| { |
| "structure_id": "0607", |
| "abs_deviation": 1.4452940465310353, |
| "predicted_energy_diff": -2.99516883359887, |
| "ref_energy_diff": -1.5498747870678347 |
| }, |
| { |
| "structure_id": "0890", |
| "abs_deviation": 0.482147751699789, |
| "predicted_energy_diff": -31.055171590472497, |
| "ref_energy_diff": -31.537319342172285 |
| }, |
| { |
| "structure_id": "0058", |
| "abs_deviation": 0.3330255165371306, |
| "predicted_energy_diff": -12.52115692842836, |
| "ref_energy_diff": -12.188131411891229 |
| }, |
| { |
| "structure_id": "0864", |
| "abs_deviation": 0.9769017964091016, |
| "predicted_energy_diff": -4.166212287336775, |
| "ref_energy_diff": -5.143114083745876 |
| }, |
| { |
| "structure_id": "1373", |
| "abs_deviation": 1.5349408476977688, |
| "predicted_energy_diff": -3.3104497634513828, |
| "ref_energy_diff": -4.845390611149152 |
| }, |
| { |
| "structure_id": "1141", |
| "abs_deviation": 0.1985086863487017, |
| "predicted_energy_diff": -10.944752279165796, |
| "ref_energy_diff": -10.746243592817095 |
| }, |
| { |
| "structure_id": "0093", |
| "abs_deviation": 1.7014177087071263, |
| "predicted_energy_diff": -15.538845828445266, |
| "ref_energy_diff": -17.24026353715239 |
| }, |
| { |
| "structure_id": "1525", |
| "abs_deviation": 3.243597497622972, |
| "predicted_energy_diff": -18.33133406428181, |
| "ref_energy_diff": -21.57493156190478 |
| }, |
| { |
| "structure_id": "0403", |
| "abs_deviation": 0.2851667413087999, |
| "predicted_energy_diff": -2.4997273724020643, |
| "ref_energy_diff": -2.7848941137108643 |
| }, |
| { |
| "structure_id": "0631", |
| "abs_deviation": 0.33930231636651703, |
| "predicted_energy_diff": -8.782825903034281, |
| "ref_energy_diff": -9.122128219400798 |
| }, |
| { |
| "structure_id": "1387", |
| "abs_deviation": 0.26546647721946487, |
| "predicted_energy_diff": -12.723837526190689, |
| "ref_energy_diff": -12.989304003410155 |
| }, |
| { |
| "structure_id": "0255", |
| "abs_deviation": 0.1484058385109602, |
| "predicted_energy_diff": -18.5114945956261, |
| "ref_energy_diff": -18.65990043413706 |
| }, |
| { |
| "structure_id": "0067", |
| "abs_deviation": 0.5287978266552008, |
| "predicted_energy_diff": -4.233772486590884, |
| "ref_energy_diff": -4.762570313246085 |
| }, |
| { |
| "structure_id": "0609", |
| "abs_deviation": 1.7908873587508385, |
| "predicted_energy_diff": -1.2160835865739774, |
| "ref_energy_diff": -3.0069709453248157 |
| }, |
| { |
| "structure_id": "0863", |
| "abs_deviation": 1.3378122774932135, |
| "predicted_energy_diff": -3.648250759721932, |
| "ref_energy_diff": -4.986063037215145 |
| }, |
| { |
| "structure_id": "0299", |
| "abs_deviation": 1.1289147012247658, |
| "predicted_energy_diff": -9.165667032140904, |
| "ref_energy_diff": -10.29458173336567 |
| }, |
| { |
| "structure_id": "1179", |
| "abs_deviation": 0.2864249294138668, |
| "predicted_energy_diff": -1.2160835865739774, |
| "ref_energy_diff": -0.9296586571601105 |
| }, |
| { |
| "structure_id": "0897", |
| "abs_deviation": 0.6269412522303335, |
| "predicted_energy_diff": -5.0444948776402025, |
| "ref_energy_diff": -4.417553625409869 |
| }, |
| { |
| "structure_id": "0060", |
| "abs_deviation": 2.0716533289174865, |
| "predicted_energy_diff": -13.151718788133385, |
| "ref_energy_diff": -11.080065459215898 |
| }, |
| { |
| "structure_id": "0252", |
| "abs_deviation": 0.815714919000411, |
| "predicted_energy_diff": -0.20268059776232955, |
| "ref_energy_diff": -1.0183955167627405 |
| }, |
| { |
| "structure_id": "0636", |
| "abs_deviation": 1.92867665597766, |
| "predicted_energy_diff": -4.684173814951617, |
| "ref_energy_diff": -2.7554971589739563 |
| }, |
| { |
| "structure_id": "1522", |
| "abs_deviation": 0.1578542684888772, |
| "predicted_energy_diff": -9.503468028411453, |
| "ref_energy_diff": -9.66132229690033 |
| }, |
| { |
| "structure_id": "1146", |
| "abs_deviation": 0.30638482308107196, |
| "predicted_energy_diff": -5.630016604509154, |
| "ref_energy_diff": -5.323631781428082 |
| }, |
| { |
| "structure_id": "0206", |
| "abs_deviation": 0.8198904093648517, |
| "predicted_energy_diff": -6.756019925410985, |
| "ref_energy_diff": -5.936129516046134 |
| }, |
| { |
| "structure_id": "0808", |
| "abs_deviation": 1.2416754817306965, |
| "predicted_energy_diff": -15.133484632920608, |
| "ref_energy_diff": -13.89180915118991 |
| }, |
| { |
| "structure_id": "0034", |
| "abs_deviation": 0.3560454041935898, |
| "predicted_energy_diff": -1.5538845828445267, |
| "ref_energy_diff": -1.1978391786509368 |
| }, |
| { |
| "structure_id": "0450", |
| "abs_deviation": 0.9706936858745479, |
| "predicted_energy_diff": -9.402127729530287, |
| "ref_energy_diff": -8.43143404365574 |
| }, |
| { |
| "structure_id": "0662", |
| "abs_deviation": 0.30387958507124346, |
| "predicted_energy_diff": -0.5630016604509155, |
| "ref_energy_diff": -0.25912207537967197 |
| }, |
| { |
| "structure_id": "1576", |
| "abs_deviation": 1.2970461750673987, |
| "predicted_energy_diff": -3.0852490992710164, |
| "ref_energy_diff": -4.382295274338415 |
| }, |
| { |
| "structure_id": "1320", |
| "abs_deviation": 0.7798405260924596, |
| "predicted_energy_diff": -5.765137003017374, |
| "ref_energy_diff": -4.985296476924915 |
| }, |
| { |
| "structure_id": "1112", |
| "abs_deviation": 0.23909473429733263, |
| "predicted_energy_diff": -5.675056737345227, |
| "ref_energy_diff": -5.91415147164256 |
| }, |
| { |
| "structure_id": "0239", |
| "abs_deviation": 0.24201285869482533, |
| "predicted_energy_diff": -21.96832479079472, |
| "ref_energy_diff": -22.210337649489546 |
| }, |
| { |
| "structure_id": "1549", |
| "abs_deviation": 0.19870691939262383, |
| "predicted_energy_diff": -1.756565180606856, |
| "ref_energy_diff": -1.95527209999948 |
| }, |
| { |
| "structure_id": "1115", |
| "abs_deviation": 0.7818230736907434, |
| "predicted_energy_diff": -4.774254080623763, |
| "ref_energy_diff": -5.556077154314506 |
| }, |
| { |
| "structure_id": "0691", |
| "abs_deviation": 0.7939088878547342, |
| "predicted_energy_diff": -15.989247156805998, |
| "ref_energy_diff": -16.783156044660732 |
| }, |
| { |
| "structure_id": "1571", |
| "abs_deviation": 0.5744646899412839, |
| "predicted_energy_diff": -4.278812619426957, |
| "ref_energy_diff": -3.7043479294856736 |
| }, |
| { |
| "structure_id": "0665", |
| "abs_deviation": 2.029550224370335, |
| "predicted_energy_diff": -14.547962906051655, |
| "ref_energy_diff": -16.57751313042199 |
| }, |
| { |
| "structure_id": "0457", |
| "abs_deviation": 0.25667395838288226, |
| "predicted_energy_diff": -13.579600050076081, |
| "ref_energy_diff": -13.836274008458963 |
| }, |
| { |
| "structure_id": "0033", |
| "abs_deviation": 0.10249888501288408, |
| "predicted_energy_diff": -5.0895350104762755, |
| "ref_energy_diff": -4.9870361254633915 |
| }, |
| { |
| "structure_id": "0201", |
| "abs_deviation": 0.17705252525651485, |
| "predicted_energy_diff": -2.3420869074758084, |
| "ref_energy_diff": -2.1650343822192935 |
| }, |
| { |
| "structure_id": "1318", |
| "abs_deviation": 0.9367740953171896, |
| "predicted_energy_diff": -1.351203985082197, |
| "ref_energy_diff": -2.2879780803993865 |
| }, |
| { |
| "structure_id": "0468", |
| "abs_deviation": 0.43893546242149484, |
| "predicted_energy_diff": -4.819294213459836, |
| "ref_energy_diff": -4.380358751038341 |
| }, |
| { |
| "structure_id": "1547", |
| "abs_deviation": 2.0389175088817524, |
| "predicted_energy_diff": -1.5989247156806, |
| "ref_energy_diff": -3.6378422245623523 |
| }, |
| { |
| "structure_id": "0495", |
| "abs_deviation": 0.5056949995265709, |
| "predicted_energy_diff": -3.6932908925580055, |
| "ref_energy_diff": -3.187595893031434 |
| }, |
| { |
| "structure_id": "1123", |
| "abs_deviation": 0.3102352703734305, |
| "predicted_energy_diff": -6.5758593940666925, |
| "ref_energy_diff": -6.886094664440122 |
| }, |
| { |
| "structure_id": "1311", |
| "abs_deviation": 0.4171260713297309, |
| "predicted_energy_diff": -0.13512039850821972, |
| "ref_energy_diff": -0.5522464698379506 |
| }, |
| { |
| "structure_id": "0839", |
| "abs_deviation": 0.13306012528968564, |
| "predicted_energy_diff": -8.9179463015425, |
| "ref_energy_diff": -8.784886176252815 |
| }, |
| { |
| "structure_id": "0005", |
| "abs_deviation": 0.7314620191556714, |
| "predicted_energy_diff": 0.6756019925410985, |
| "ref_energy_diff": -0.055860026614572886 |
| }, |
| { |
| "structure_id": "0237", |
| "abs_deviation": 0.7874396500494881, |
| "predicted_energy_diff": -22.024624956839812, |
| "ref_energy_diff": -22.8120646068893 |
| }, |
| { |
| "structure_id": "0653", |
| "abs_deviation": 0.634388162701651, |
| "predicted_energy_diff": -11.440193740362602, |
| "ref_energy_diff": -12.074581903064253 |
| }, |
| { |
| "structure_id": "0461", |
| "abs_deviation": 0.9246252151748772, |
| "predicted_energy_diff": -12.949038190371056, |
| "ref_energy_diff": -13.873663405545932 |
| }, |
| { |
| "structure_id": "1578", |
| "abs_deviation": 1.2162256487858691, |
| "predicted_energy_diff": -21.34902296429871, |
| "ref_energy_diff": -22.56524861308458 |
| }, |
| { |
| "structure_id": "0698", |
| "abs_deviation": 2.473147358125172, |
| "predicted_energy_diff": -10.179070020952551, |
| "ref_energy_diff": -12.652217379077724 |
| }, |
| { |
| "structure_id": "0208", |
| "abs_deviation": 1.9315782517265097, |
| "predicted_energy_diff": -6.035377800033814, |
| "ref_energy_diff": -4.103799548307304 |
| }, |
| { |
| "structure_id": "0806", |
| "abs_deviation": 0.03819058734737959, |
| "predicted_energy_diff": -19.997818979216515, |
| "ref_energy_diff": -20.036009566563894 |
| }, |
| { |
| "structure_id": "0466", |
| "abs_deviation": 0.5623100331246214, |
| "predicted_energy_diff": -10.224110153788624, |
| "ref_energy_diff": -9.661800120664003 |
| }, |
| { |
| "structure_id": "0654", |
| "abs_deviation": 1.7656684333818258, |
| "predicted_energy_diff": -13.219278987387494, |
| "ref_energy_diff": -11.45361055400567 |
| }, |
| { |
| "structure_id": "0230", |
| "abs_deviation": 1.5385465995546503, |
| "predicted_energy_diff": -11.890595068723334, |
| "ref_energy_diff": -10.352048469168684 |
| }, |
| { |
| "structure_id": "1316", |
| "abs_deviation": 1.6864350977285196, |
| "predicted_energy_diff": -14.728123437395947, |
| "ref_energy_diff": -16.414558535124467 |
| }, |
| { |
| "structure_id": "1124", |
| "abs_deviation": 0.5367450796180003, |
| "predicted_energy_diff": -6.846100191083131, |
| "ref_energy_diff": -7.382845270701132 |
| }, |
| { |
| "structure_id": "1540", |
| "abs_deviation": 0.22194467159523162, |
| "predicted_energy_diff": -11.958155267977444, |
| "ref_energy_diff": -12.180099939572676 |
| }, |
| { |
| "structure_id": "0492", |
| "abs_deviation": 1.0072238180883888, |
| "predicted_energy_diff": -18.421414329953954, |
| "ref_energy_diff": -17.414190511865563 |
| }, |
| { |
| "structure_id": "0801", |
| "abs_deviation": 0.3610398784385465, |
| "predicted_energy_diff": -15.673966226953485, |
| "ref_energy_diff": -16.035006105392032 |
| }, |
| { |
| "structure_id": "0459", |
| "abs_deviation": 0.29514347696096943, |
| "predicted_energy_diff": -7.882023246312816, |
| "ref_energy_diff": -7.586879769351847 |
| }, |
| { |
| "structure_id": "1329", |
| "abs_deviation": 0.2046661986329697, |
| "predicted_energy_diff": -2.297046774639735, |
| "ref_energy_diff": -2.5017129732727046 |
| }, |
| { |
| "structure_id": "0649", |
| "abs_deviation": 0.34551715478412803, |
| "predicted_energy_diff": -11.913115135141371, |
| "ref_energy_diff": -12.2586322899255 |
| }, |
| { |
| "structure_id": "0823", |
| "abs_deviation": 1.1186017151717298, |
| "predicted_energy_diff": -11.50775393961671, |
| "ref_energy_diff": -10.389152224444981 |
| }, |
| { |
| "structure_id": "1139", |
| "abs_deviation": 1.876197764503512, |
| "predicted_energy_diff": -7.972103511984963, |
| "ref_energy_diff": -6.09590574748145 |
| }, |
| { |
| "structure_id": "0020", |
| "abs_deviation": 0.3340612164998261, |
| "predicted_energy_diff": -2.477207305984028, |
| "ref_energy_diff": -2.143146089484202 |
| }, |
| { |
| "structure_id": "0212", |
| "abs_deviation": 1.3507896147183442, |
| "predicted_energy_diff": -3.9184915567383714, |
| "ref_energy_diff": -2.5677019420200273 |
| }, |
| { |
| "structure_id": "0676", |
| "abs_deviation": 1.8734101132933787, |
| "predicted_energy_diff": -10.494350950805064, |
| "ref_energy_diff": -8.620940837511686 |
| }, |
| { |
| "structure_id": "0444", |
| "abs_deviation": 0.367821344498277, |
| "predicted_energy_diff": -0.6080417932869887, |
| "ref_energy_diff": -0.24022044878871165 |
| }, |
| { |
| "structure_id": "1596", |
| "abs_deviation": 1.376715788604196, |
| "predicted_energy_diff": 0.7431621917952084, |
| "ref_energy_diff": -0.6335535968089877 |
| }, |
| { |
| "structure_id": "1562", |
| "abs_deviation": 0.9500038279171676, |
| "predicted_energy_diff": -4.008571822410518, |
| "ref_energy_diff": -4.958575650327686 |
| }, |
| { |
| "structure_id": "1334", |
| "abs_deviation": 0.24833221561813054, |
| "predicted_energy_diff": -8.647705504526062, |
| "ref_energy_diff": -8.896037720144191 |
| }, |
| { |
| "structure_id": "0824", |
| "abs_deviation": 0.596177927681518, |
| "predicted_energy_diff": -5.539936338837008, |
| "ref_energy_diff": -6.1361142665185255 |
| }, |
| { |
| "structure_id": "0018", |
| "abs_deviation": 0.7947294605157496, |
| "predicted_energy_diff": -2.7924882358365406, |
| "ref_energy_diff": -1.997758775320791 |
| }, |
| { |
| "structure_id": "1101", |
| "abs_deviation": 0.2317227752046378, |
| "predicted_energy_diff": -3.8058912246481884, |
| "ref_energy_diff": -4.037613999852826 |
| }, |
| { |
| "structure_id": "1565", |
| "abs_deviation": 3.0911236285903394, |
| "predicted_energy_diff": 2.702407970164394, |
| "ref_energy_diff": -0.38871565842594513 |
| }, |
| { |
| "structure_id": "0685", |
| "abs_deviation": 0.8215804777250967, |
| "predicted_energy_diff": -0.9008026567214646, |
| "ref_energy_diff": -1.7223831344465614 |
| }, |
| { |
| "structure_id": "0443", |
| "abs_deviation": 2.0817023063048654, |
| "predicted_energy_diff": 0.4504013283607323, |
| "ref_energy_diff": -1.631300977944133 |
| }, |
| { |
| "structure_id": "1591", |
| "abs_deviation": 1.6133116197533486, |
| "predicted_energy_diff": -4.233772486590884, |
| "ref_energy_diff": -5.847084106344233 |
| }, |
| { |
| "structure_id": "0671", |
| "abs_deviation": 0.5584713281517137, |
| "predicted_energy_diff": -10.38175061871488, |
| "ref_energy_diff": -9.823279290563168 |
| }, |
| { |
| "structure_id": "0027", |
| "abs_deviation": 0.22096832717751042, |
| "predicted_energy_diff": -0.13512039850821972, |
| "ref_energy_diff": -0.35608872568573013 |
| }, |
| { |
| "structure_id": "1108", |
| "abs_deviation": 0.08013880349743338, |
| "predicted_energy_diff": -0.31528092985251266, |
| "ref_energy_diff": -0.23514212635507928 |
| }, |
| { |
| "structure_id": "0678", |
| "abs_deviation": 0.04986526424620199, |
| "predicted_energy_diff": -10.404270685132918, |
| "ref_energy_diff": -10.45413594937912 |
| }, |
| { |
| "structure_id": "1598", |
| "abs_deviation": 1.2418585940105011, |
| "predicted_energy_diff": -0.6080417932869887, |
| "ref_energy_diff": -1.8499003872974897 |
| }, |
| { |
| "structure_id": "1553", |
| "abs_deviation": 0.6707642839005711, |
| "predicted_energy_diff": -4.909374479131983, |
| "ref_energy_diff": -4.238610195231412 |
| }, |
| { |
| "structure_id": "1305", |
| "abs_deviation": 0.6388410230754082, |
| "predicted_energy_diff": -5.787657069435411, |
| "ref_energy_diff": -6.426498092510819 |
| }, |
| { |
| "structure_id": "1137", |
| "abs_deviation": 0.4164758584220577, |
| "predicted_energy_diff": -9.098106832886794, |
| "ref_energy_diff": -9.514582691308851 |
| }, |
| { |
| "structure_id": "0223", |
| "abs_deviation": 0.5220369098747306, |
| "predicted_energy_diff": 0.22520066418036616, |
| "ref_energy_diff": -0.2968362456943644 |
| }, |
| { |
| "structure_id": "0011", |
| "abs_deviation": 0.46255784157906815, |
| "predicted_energy_diff": -0.045040132836073235, |
| "ref_energy_diff": -0.5075979744151414 |
| }, |
| { |
| "structure_id": "0475", |
| "abs_deviation": 0.3768194112456789, |
| "predicted_energy_diff": -4.72921394778769, |
| "ref_energy_diff": -5.106033359033368 |
| }, |
| { |
| "structure_id": "0647", |
| "abs_deviation": 3.1478699136793655, |
| "predicted_energy_diff": -23.51094934043023, |
| "ref_energy_diff": -20.363079426750865 |
| }, |
| { |
| "structure_id": "0815", |
| "abs_deviation": 0.5367608299210802, |
| "predicted_energy_diff": -6.485779128394546, |
| "ref_energy_diff": -5.949018298473466 |
| }, |
| { |
| "structure_id": "0029", |
| "abs_deviation": 0.30959889960469855, |
| "predicted_energy_diff": -12.172095898948792, |
| "ref_energy_diff": -12.481694798553491 |
| }, |
| { |
| "structure_id": "0640", |
| "abs_deviation": 1.2814247754172838, |
| "predicted_energy_diff": -10.179070020952551, |
| "ref_energy_diff": -11.460494796369835 |
| }, |
| { |
| "structure_id": "0472", |
| "abs_deviation": 0.002687271038036517, |
| "predicted_energy_diff": 0.0, |
| "ref_energy_diff": -0.002687271038036517 |
| }, |
| { |
| "structure_id": "0016", |
| "abs_deviation": 0.7022638556080368, |
| "predicted_energy_diff": -3.8734514239022984, |
| "ref_energy_diff": -4.575715279510335 |
| }, |
| { |
| "structure_id": "0224", |
| "abs_deviation": 0.9124879298667419, |
| "predicted_energy_diff": -5.787657069435411, |
| "ref_energy_diff": -4.875169139568669 |
| }, |
| { |
| "structure_id": "1130", |
| "abs_deviation": 0.43772459221485477, |
| "predicted_energy_diff": -17.205330743379974, |
| "ref_energy_diff": -16.767606151165122 |
| }, |
| { |
| "structure_id": "1302", |
| "abs_deviation": 1.0650229854891258, |
| "predicted_energy_diff": -16.799969547855316, |
| "ref_energy_diff": -17.86499253334444 |
| }, |
| { |
| "structure_id": "1554", |
| "abs_deviation": 0.255757207034414, |
| "predicted_energy_diff": -20.04285911205259, |
| "ref_energy_diff": -20.298616319087003 |
| }, |
| { |
| "structure_id": "0426", |
| "abs_deviation": 0.7999070378541413, |
| "predicted_energy_diff": -8.422504840345695, |
| "ref_energy_diff": -9.222411878199836 |
| }, |
| { |
| "structure_id": "0614", |
| "abs_deviation": 0.1793226148177526, |
| "predicted_energy_diff": -0.22520066418036616, |
| "ref_energy_diff": -0.045878049362613575 |
| }, |
| { |
| "structure_id": "0270", |
| "abs_deviation": 0.094108513341528, |
| "predicted_energy_diff": -13.095418622088292, |
| "ref_energy_diff": -13.001310108746765 |
| }, |
| { |
| "structure_id": "0042", |
| "abs_deviation": 0.8000433211265506, |
| "predicted_energy_diff": -8.422504840345695, |
| "ref_energy_diff": -9.222548161472245 |
| }, |
| { |
| "structure_id": "1190", |
| "abs_deviation": 0.22099610591979477, |
| "predicted_energy_diff": -6.350658729886326, |
| "ref_energy_diff": -6.571654835806121 |
| }, |
| { |
| "structure_id": "0284", |
| "abs_deviation": 2.6550526090516673, |
| "predicted_energy_diff": -18.151173532937513, |
| "ref_energy_diff": -15.496120923885847 |
| }, |
| { |
| "structure_id": "1356", |
| "abs_deviation": 0.16137607538560203, |
| "predicted_energy_diff": -8.242344309001401, |
| "ref_energy_diff": -8.403720384387004 |
| }, |
| { |
| "structure_id": "1164", |
| "abs_deviation": 0.4613411900839198, |
| "predicted_energy_diff": -4.999454744804129, |
| "ref_energy_diff": -5.460795934888049 |
| }, |
| { |
| "structure_id": "1500", |
| "abs_deviation": 0.39848849040158657, |
| "predicted_energy_diff": -1.3962441179182703, |
| "ref_energy_diff": -0.9977556275166838 |
| }, |
| { |
| "structure_id": "0841", |
| "abs_deviation": 0.16854821487706068, |
| "predicted_energy_diff": -4.323852752263031, |
| "ref_energy_diff": -4.4924009671400915 |
| }, |
| { |
| "structure_id": "0419", |
| "abs_deviation": 1.125964998892017, |
| "predicted_energy_diff": -3.06272903285298, |
| "ref_energy_diff": -4.188694031744997 |
| }, |
| { |
| "structure_id": "0089", |
| "abs_deviation": 0.1596965618282819, |
| "predicted_energy_diff": -5.314735674656641, |
| "ref_energy_diff": -5.1550391128283595 |
| }, |
| { |
| "structure_id": "1507", |
| "abs_deviation": 0.18079706243404794, |
| "predicted_energy_diff": -8.219824242583366, |
| "ref_energy_diff": -8.039027180149317 |
| }, |
| { |
| "structure_id": "1163", |
| "abs_deviation": 0.2156086038479292, |
| "predicted_energy_diff": -1.7790852470248928, |
| "ref_energy_diff": -1.994693850872822 |
| }, |
| { |
| "structure_id": "0283", |
| "abs_deviation": 3.0288453856020308, |
| "predicted_energy_diff": -17.655732071740708, |
| "ref_energy_diff": -14.626886686138677 |
| }, |
| { |
| "structure_id": "1351", |
| "abs_deviation": 0.5401380172297199, |
| "predicted_energy_diff": -7.116340988099571, |
| "ref_energy_diff": -7.656479005329291 |
| }, |
| { |
| "structure_id": "0045", |
| "abs_deviation": 0.2871790289811929, |
| "predicted_energy_diff": -12.082015633276646, |
| "ref_energy_diff": -11.794836604295453 |
| }, |
| { |
| "structure_id": "1197", |
| "abs_deviation": 0.09653830067887269, |
| "predicted_energy_diff": -10.38175061871488, |
| "ref_energy_diff": -10.285212318036008 |
| }, |
| { |
| "structure_id": "0879", |
| "abs_deviation": 0.2228340016308863, |
| "predicted_energy_diff": -5.720096870181301, |
| "ref_energy_diff": -5.497262868550415 |
| }, |
| { |
| "structure_id": "0277", |
| "abs_deviation": 0.20383811504528174, |
| "predicted_energy_diff": -1.9817658447872224, |
| "ref_energy_diff": -1.7779277297419407 |
| }, |
| { |
| "structure_id": "0613", |
| "abs_deviation": 0.8881718941180572, |
| "predicted_energy_diff": -3.2879296970333463, |
| "ref_energy_diff": -2.399757802915289 |
| }, |
| { |
| "structure_id": "0421", |
| "abs_deviation": 0.2427453274661625, |
| "predicted_energy_diff": -2.5222474388201013, |
| "ref_energy_diff": -2.279502111353939 |
| }, |
| { |
| "structure_id": "1538", |
| "abs_deviation": 0.2954735771084612, |
| "predicted_energy_diff": -4.098652088082664, |
| "ref_energy_diff": -4.394125665191126 |
| }, |
| { |
| "structure_id": "0248", |
| "abs_deviation": 0.5031842200386184, |
| "predicted_energy_diff": -2.7924882358365406, |
| "ref_energy_diff": -3.295672455875159 |
| }, |
| { |
| "structure_id": "0846", |
| "abs_deviation": 3.153018257053879, |
| "predicted_energy_diff": -24.186551332971327, |
| "ref_energy_diff": -27.339569590025206 |
| }, |
| { |
| "structure_id": "1155", |
| "abs_deviation": 0.32939983338358225, |
| "predicted_energy_diff": -9.998909489608257, |
| "ref_energy_diff": -9.669509656224676 |
| }, |
| { |
| "structure_id": "1367", |
| "abs_deviation": 0.16800391669837111, |
| "predicted_energy_diff": -1.756565180606856, |
| "ref_energy_diff": -1.588561263908485 |
| }, |
| { |
| "structure_id": "1531", |
| "abs_deviation": 0.9494194967149202, |
| "predicted_energy_diff": -16.957610012781572, |
| "ref_energy_diff": -16.00819051606665 |
| }, |
| { |
| "structure_id": "0073", |
| "abs_deviation": 0.3666215087572774, |
| "predicted_energy_diff": -0.9908829223936112, |
| "ref_energy_diff": -1.3575044311508886 |
| }, |
| { |
| "structure_id": "1393", |
| "abs_deviation": 0.19519401161303115, |
| "predicted_energy_diff": -11.079872677674016, |
| "ref_energy_diff": -10.884678666060985 |
| }, |
| { |
| "structure_id": "0241", |
| "abs_deviation": 0.9355889906956234, |
| "predicted_energy_diff": -13.98496124560074, |
| "ref_energy_diff": -14.920550236296362 |
| }, |
| { |
| "structure_id": "1358", |
| "abs_deviation": 0.46530444272128874, |
| "predicted_energy_diff": -2.9726487671808335, |
| "ref_energy_diff": -2.507344324459545 |
| }, |
| { |
| "structure_id": "0884", |
| "abs_deviation": 0.3189556074169129, |
| "predicted_energy_diff": -11.12491281051009, |
| "ref_energy_diff": -10.805957203093175 |
| }, |
| { |
| "structure_id": "0870", |
| "abs_deviation": 1.0898888700390468, |
| "predicted_energy_diff": -2.6573678373283207, |
| "ref_energy_diff": -1.5674789672892742 |
| }, |
| { |
| "structure_id": "0428", |
| "abs_deviation": 0.32154852160493047, |
| "predicted_energy_diff": -6.080417932869887, |
| "ref_energy_diff": -6.401966454474818 |
| }, |
| { |
| "structure_id": "1394", |
| "abs_deviation": 0.5433402925404586, |
| "predicted_energy_diff": -3.4455701619596026, |
| "ref_energy_diff": -2.902229869419144 |
| }, |
| { |
| "structure_id": "0246", |
| "abs_deviation": 0.17413744597270783, |
| "predicted_energy_diff": -10.088989755280405, |
| "ref_energy_diff": -9.914852309307697 |
| }, |
| { |
| "structure_id": "0074", |
| "abs_deviation": 0.6167263541614552, |
| "predicted_energy_diff": -5.675056737345227, |
| "ref_energy_diff": -6.291783091506683 |
| }, |
| { |
| "structure_id": "0410", |
| "abs_deviation": 0.08848574641844512, |
| "predicted_energy_diff": -1.7115250477707828, |
| "ref_energy_diff": -1.6230393013523379 |
| }, |
| { |
| "structure_id": "0622", |
| "abs_deviation": 1.0986013895240725, |
| "predicted_energy_diff": -1.5764046492625632, |
| "ref_energy_diff": -2.675006038786636 |
| }, |
| { |
| "structure_id": "1360", |
| "abs_deviation": 0.7064757424940861, |
| "predicted_energy_diff": -8.827866035870354, |
| "ref_energy_diff": -8.121390293376267 |
| }, |
| { |
| "structure_id": "1152", |
| "abs_deviation": 0.06360956759774851, |
| "predicted_energy_diff": -6.6208995269027655, |
| "ref_energy_diff": -6.684509094500514 |
| }, |
| { |
| "structure_id": "0080", |
| "abs_deviation": 0.5805939644164763, |
| "predicted_energy_diff": -3.017688900016907, |
| "ref_energy_diff": -3.598282864433383 |
| }, |
| { |
| "structure_id": "0877", |
| "abs_deviation": 0.4906796564229882, |
| "predicted_energy_diff": -6.035377800033814, |
| "ref_energy_diff": -6.526057456456802 |
| }, |
| { |
| "structure_id": "0279", |
| "abs_deviation": 0.14303755046487368, |
| "predicted_energy_diff": -4.368892885099104, |
| "ref_energy_diff": -4.22585533463423 |
| }, |
| { |
| "structure_id": "0883", |
| "abs_deviation": 1.1997673402994118, |
| "predicted_energy_diff": -7.206421253771717, |
| "ref_energy_diff": -8.40618859407113 |
| }, |
| { |
| "structure_id": "1509", |
| "abs_deviation": 0.031435396527466485, |
| "predicted_energy_diff": -8.98550650079661, |
| "ref_energy_diff": -9.016941897324077 |
| }, |
| { |
| "structure_id": "0028", |
| "abs_deviation": 0.09876474349176591, |
| "predicted_energy_diff": -8.602665371689987, |
| "ref_energy_diff": -8.503900628198222 |
| }, |
| { |
| "structure_id": "1303", |
| "abs_deviation": 0.40563943714845435, |
| "predicted_energy_diff": -2.3871270403118814, |
| "ref_energy_diff": -1.981487603163427 |
| }, |
| { |
| "structure_id": "1131", |
| "abs_deviation": 0.06500385445084483, |
| "predicted_energy_diff": -17.025170212035682, |
| "ref_energy_diff": -17.09017406648653 |
| }, |
| { |
| "structure_id": "1555", |
| "abs_deviation": 1.2853572790948593, |
| "predicted_energy_diff": -21.37154303071675, |
| "ref_energy_diff": -22.656900309811608 |
| }, |
| { |
| "structure_id": "0473", |
| "abs_deviation": 0.039831234675902875, |
| "predicted_energy_diff": -0.045040132836073235, |
| "ref_energy_diff": -0.005208898160170361 |
| }, |
| { |
| "structure_id": "0641", |
| "abs_deviation": 0.146409784306928, |
| "predicted_energy_diff": -5.449856073164861, |
| "ref_energy_diff": -5.303446288857933 |
| }, |
| { |
| "structure_id": "0017", |
| "abs_deviation": 0.4792185824967469, |
| "predicted_energy_diff": -2.2069665089675885, |
| "ref_energy_diff": -2.6861850914643353 |
| }, |
| { |
| "structure_id": "1599", |
| "abs_deviation": 1.2846460802294215, |
| "predicted_energy_diff": -0.6530819261230619, |
| "ref_energy_diff": -1.9377280063524835 |
| }, |
| { |
| "structure_id": "0679", |
| "abs_deviation": 1.057915713049711, |
| "predicted_energy_diff": -3.06272903285298, |
| "ref_energy_diff": -4.120644745902691 |
| }, |
| { |
| "structure_id": "0813", |
| "abs_deviation": 1.1355307794124252, |
| "predicted_energy_diff": -1.351203985082197, |
| "ref_energy_diff": -0.2156732056697718 |
| }, |
| { |
| "structure_id": "1109", |
| "abs_deviation": 0.5891091433196642, |
| "predicted_energy_diff": -2.5222474388201013, |
| "ref_energy_diff": -3.1113565821397655 |
| }, |
| { |
| "structure_id": "0222", |
| "abs_deviation": 0.6520765046647874, |
| "predicted_energy_diff": -7.048780788845462, |
| "ref_energy_diff": -7.700857293510249 |
| }, |
| { |
| "structure_id": "0646", |
| "abs_deviation": 1.4622640155356081, |
| "predicted_energy_diff": -16.935089946363536, |
| "ref_energy_diff": -18.397353961899146 |
| }, |
| { |
| "structure_id": "0474", |
| "abs_deviation": 0.34232223116965815, |
| "predicted_energy_diff": 0.31528092985251266, |
| "ref_energy_diff": -0.02704130131714549 |
| }, |
| { |
| "structure_id": "1552", |
| "abs_deviation": 0.018068686517902405, |
| "predicted_energy_diff": -2.5672875716561743, |
| "ref_energy_diff": -2.5853562581740768 |
| }, |
| { |
| "structure_id": "1136", |
| "abs_deviation": 0.5224349740972313, |
| "predicted_energy_diff": -19.412297252347564, |
| "ref_energy_diff": -19.934732226444794 |
| }, |
| { |
| "structure_id": "1304", |
| "abs_deviation": 0.31777271431941173, |
| "predicted_energy_diff": -15.201044832174716, |
| "ref_energy_diff": -15.518817546494128 |
| }, |
| { |
| "structure_id": "0019", |
| "abs_deviation": 0.035642657426319974, |
| "predicted_energy_diff": -1.5989247156806, |
| "ref_energy_diff": -1.56328205825428 |
| }, |
| { |
| "structure_id": "0670", |
| "abs_deviation": 0.12226458805819475, |
| "predicted_energy_diff": -18.55653472846217, |
| "ref_energy_diff": -18.67879931652037 |
| }, |
| { |
| "structure_id": "0442", |
| "abs_deviation": 2.5365275724892067, |
| "predicted_energy_diff": -5.382295873910752, |
| "ref_energy_diff": -7.9188234463999585 |
| }, |
| { |
| "structure_id": "1590", |
| "abs_deviation": 0.5124727413314532, |
| "predicted_energy_diff": -5.855217268689521, |
| "ref_energy_diff": -6.367690010020974 |
| }, |
| { |
| "structure_id": "0026", |
| "abs_deviation": 0.13188367762584133, |
| "predicted_energy_diff": -1.6664849149347096, |
| "ref_energy_diff": -1.5346012373088684 |
| }, |
| { |
| "structure_id": "0214", |
| "abs_deviation": 0.19817248200552326, |
| "predicted_energy_diff": -1.0359230552296843, |
| "ref_energy_diff": -1.2340955372352076 |
| }, |
| { |
| "structure_id": "1100", |
| "abs_deviation": 0.49199770731582676, |
| "predicted_energy_diff": -9.300787430649123, |
| "ref_energy_diff": -9.79278513796495 |
| }, |
| { |
| "structure_id": "1332", |
| "abs_deviation": 0.14922531350569332, |
| "predicted_energy_diff": -7.52170218362423, |
| "ref_energy_diff": -7.670927497129924 |
| }, |
| { |
| "structure_id": "1138", |
| "abs_deviation": 0.9227413643779483, |
| "predicted_energy_diff": -18.421414329953954, |
| "ref_energy_diff": -17.498672965576006 |
| }, |
| { |
| "structure_id": "0648", |
| "abs_deviation": 0.7915197020471811, |
| "predicted_energy_diff": -10.471830884387026, |
| "ref_energy_diff": -11.263350586434209 |
| }, |
| { |
| "structure_id": "1335", |
| "abs_deviation": 0.44922284442693977, |
| "predicted_energy_diff": -7.58926238287834, |
| "ref_energy_diff": -8.03848522730528 |
| }, |
| { |
| "structure_id": "1107", |
| "abs_deviation": 0.12672185990273963, |
| "predicted_energy_diff": -8.422504840345695, |
| "ref_energy_diff": -8.295782980442956 |
| }, |
| { |
| "structure_id": "0021", |
| "abs_deviation": 0.17925608050257374, |
| "predicted_energy_diff": -2.297046774639735, |
| "ref_energy_diff": -2.4763028551423085 |
| }, |
| { |
| "structure_id": "0445", |
| "abs_deviation": 0.988734454155775, |
| "predicted_energy_diff": -4.931894545550019, |
| "ref_energy_diff": -5.920628999705794 |
| }, |
| { |
| "structure_id": "1597", |
| "abs_deviation": 1.006534095570482, |
| "predicted_energy_diff": -3.7383310253940785, |
| "ref_energy_diff": -2.7317969298235965 |
| }, |
| { |
| "structure_id": "0677", |
| "abs_deviation": 0.2828346465222574, |
| "predicted_energy_diff": -12.836437858280872, |
| "ref_energy_diff": -12.553603211758615 |
| }, |
| { |
| "structure_id": "1537", |
| "abs_deviation": 1.312030075157905, |
| "predicted_energy_diff": -6.756019925410985, |
| "ref_energy_diff": -8.06805000056889 |
| }, |
| { |
| "structure_id": "1153", |
| "abs_deviation": 0.62894409071502, |
| "predicted_energy_diff": 0.0, |
| "ref_energy_diff": -0.62894409071502 |
| }, |
| { |
| "structure_id": "0849", |
| "abs_deviation": 1.226164581227391, |
| "predicted_energy_diff": -4.751734014205726, |
| "ref_energy_diff": -3.5255694329783354 |
| }, |
| { |
| "structure_id": "0075", |
| "abs_deviation": 0.20627710695702953, |
| "predicted_energy_diff": -1.9367257119511492, |
| "ref_energy_diff": -1.7304486049941197 |
| }, |
| { |
| "structure_id": "1395", |
| "abs_deviation": 1.2772055713572583, |
| "predicted_energy_diff": 1.2160835865739774, |
| "ref_energy_diff": -0.06112198478328095 |
| }, |
| { |
| "structure_id": "0247", |
| "abs_deviation": 0.2463252284599377, |
| "predicted_energy_diff": -0.472921394778769, |
| "ref_energy_diff": -0.7192466232387067 |
| }, |
| { |
| "structure_id": "0623", |
| "abs_deviation": 0.8824064274322639, |
| "predicted_energy_diff": -0.9683628559755746, |
| "ref_energy_diff": -0.08595642854331063 |
| }, |
| { |
| "structure_id": "0411", |
| "abs_deviation": 0.17847758636338087, |
| "predicted_energy_diff": -1.9367257119511492, |
| "ref_energy_diff": -1.7582481255877682 |
| }, |
| { |
| "structure_id": "0882", |
| "abs_deviation": 0.12356800942697341, |
| "predicted_energy_diff": -9.72866869259182, |
| "ref_energy_diff": -9.605100683164846 |
| }, |
| { |
| "structure_id": "1508", |
| "abs_deviation": 0.20499097873998284, |
| "predicted_energy_diff": -9.435907829157342, |
| "ref_energy_diff": -9.23091685041736 |
| }, |
| { |
| "structure_id": "0876", |
| "abs_deviation": 0.11576239673227423, |
| "predicted_energy_diff": -10.85467201349365, |
| "ref_energy_diff": -10.738909616761376 |
| }, |
| { |
| "structure_id": "1198", |
| "abs_deviation": 0.3742343560596477, |
| "predicted_energy_diff": -2.4997273724020643, |
| "ref_energy_diff": -2.8739617284617123 |
| }, |
| { |
| "structure_id": "0416", |
| "abs_deviation": 0.22609196127359651, |
| "predicted_energy_diff": -5.765137003017374, |
| "ref_energy_diff": -5.99122896429097 |
| }, |
| { |
| "structure_id": "1392", |
| "abs_deviation": 0.1524383050309992, |
| "predicted_energy_diff": -7.026260722427424, |
| "ref_energy_diff": -6.8738224173964255 |
| }, |
| { |
| "structure_id": "0240", |
| "abs_deviation": 0.4161009193535903, |
| "predicted_energy_diff": -1.1034832544837943, |
| "ref_energy_diff": -0.687382335130204 |
| }, |
| { |
| "structure_id": "0072", |
| "abs_deviation": 0.4914245213190158, |
| "predicted_energy_diff": -0.31528092985251266, |
| "ref_energy_diff": -0.8067054511715285 |
| }, |
| { |
| "structure_id": "1366", |
| "abs_deviation": 0.03453080692821319, |
| "predicted_energy_diff": -1.53136451642649, |
| "ref_energy_diff": -1.5658953233547033 |
| }, |
| { |
| "structure_id": "0086", |
| "abs_deviation": 0.37595876390784144, |
| "predicted_energy_diff": -9.976389423190222, |
| "ref_energy_diff": -10.352348187098062 |
| }, |
| { |
| "structure_id": "0871", |
| "abs_deviation": 0.25573568693627435, |
| "predicted_energy_diff": -7.72438278138656, |
| "ref_energy_diff": -7.980118468322834 |
| }, |
| { |
| "structure_id": "0429", |
| "abs_deviation": 1.2354945238181367, |
| "predicted_energy_diff": -2.5672875716561743, |
| "ref_energy_diff": -3.8027820954743112 |
| }, |
| { |
| "structure_id": "0885", |
| "abs_deviation": 0.19510004914769524, |
| "predicted_energy_diff": -11.169952943346162, |
| "ref_energy_diff": -10.974852894198467 |
| }, |
| { |
| "structure_id": "1359", |
| "abs_deviation": 0.6759223934764312, |
| "predicted_energy_diff": 0.0, |
| "ref_energy_diff": -0.6759223934764312 |
| }, |
| { |
| "structure_id": "0276", |
| "abs_deviation": 0.3155183889037284, |
| "predicted_energy_diff": -1.0134029888116478, |
| "ref_energy_diff": -1.328921377715376 |
| }, |
| { |
| "structure_id": "0044", |
| "abs_deviation": 0.29568648598581254, |
| "predicted_energy_diff": -14.097561577690923, |
| "ref_energy_diff": -13.80187509170511 |
| }, |
| { |
| "structure_id": "0420", |
| "abs_deviation": 0.8389464171310854, |
| "predicted_energy_diff": -2.6573678373283207, |
| "ref_energy_diff": -3.4963142544594064 |
| }, |
| { |
| "structure_id": "0612", |
| "abs_deviation": 0.9773938623592294, |
| "predicted_energy_diff": -2.297046774639735, |
| "ref_energy_diff": -1.3196529122805056 |
| }, |
| { |
| "structure_id": "1506", |
| "abs_deviation": 0.5608893696041216, |
| "predicted_energy_diff": -6.643419593320802, |
| "ref_energy_diff": -7.204308962924924 |
| }, |
| { |
| "structure_id": "0282", |
| "abs_deviation": 2.9490604323728733, |
| "predicted_energy_diff": -17.76833240383089, |
| "ref_energy_diff": -14.819271971458019 |
| }, |
| { |
| "structure_id": "1350", |
| "abs_deviation": 0.3190060201151197, |
| "predicted_energy_diff": -7.296501519443864, |
| "ref_energy_diff": -7.615507539558984 |
| }, |
| { |
| "structure_id": "1162", |
| "abs_deviation": 0.07991008202586683, |
| "predicted_energy_diff": -7.026260722427424, |
| "ref_energy_diff": -6.946350640401558 |
| }, |
| { |
| "structure_id": "0847", |
| "abs_deviation": 0.707000337672071, |
| "predicted_energy_diff": -6.373178796304363, |
| "ref_energy_diff": -5.666178458632292 |
| }, |
| { |
| "structure_id": "0249", |
| "abs_deviation": 0.17940023431236485, |
| "predicted_energy_diff": -1.2836437858280871, |
| "ref_energy_diff": -1.463044020140452 |
| }, |
| { |
| "structure_id": "1165", |
| "abs_deviation": 0.5736200765094663, |
| "predicted_energy_diff": -3.5581704940497856, |
| "ref_energy_diff": -4.131790570559252 |
| }, |
| { |
| "structure_id": "0285", |
| "abs_deviation": 2.549636793009408, |
| "predicted_energy_diff": -17.90345280233911, |
| "ref_energy_diff": -15.353816009329703 |
| }, |
| { |
| "structure_id": "1357", |
| "abs_deviation": 0.4612673594423703, |
| "predicted_energy_diff": -8.490065039599806, |
| "ref_energy_diff": -8.951332399042174 |
| }, |
| { |
| "structure_id": "1501", |
| "abs_deviation": 0.2041635293893091, |
| "predicted_energy_diff": -4.504013283607324, |
| "ref_energy_diff": -4.299849754218014 |
| }, |
| { |
| "structure_id": "0615", |
| "abs_deviation": 0.9335818075196021, |
| "predicted_energy_diff": -1.2160835865739774, |
| "ref_energy_diff": -0.2825017790543753 |
| }, |
| { |
| "structure_id": "0427", |
| "abs_deviation": 0.012150780252647634, |
| "predicted_energy_diff": -4.639133682115543, |
| "ref_energy_diff": -4.651284462368191 |
| }, |
| { |
| "structure_id": "0043", |
| "abs_deviation": 0.0495446165373009, |
| "predicted_energy_diff": -10.674511482149356, |
| "ref_energy_diff": -10.724056098686658 |
| }, |
| { |
| "structure_id": "0271", |
| "abs_deviation": 5.55028765732366, |
| "predicted_energy_diff": -17.284150975843104, |
| "ref_energy_diff": -11.733863318519443 |
| }, |
| { |
| "structure_id": "1368", |
| "abs_deviation": 0.5972294979363794, |
| "predicted_energy_diff": -4.278812619426957, |
| "ref_energy_diff": -4.876042117363337 |
| }, |
| { |
| "structure_id": "0088", |
| "abs_deviation": 0.9597771648914476, |
| "predicted_energy_diff": -6.846100191083131, |
| "ref_energy_diff": -5.886323026191684 |
| }, |
| { |
| "structure_id": "0840", |
| "abs_deviation": 0.013965663898527948, |
| "predicted_energy_diff": -8.647705504526062, |
| "ref_energy_diff": -8.66167116842459 |
| }, |
| { |
| "structure_id": "0418", |
| "abs_deviation": 0.9246772005459767, |
| "predicted_energy_diff": -0.18016053134429294, |
| "ref_energy_diff": -1.1048377318902696 |
| }, |
| { |
| "structure_id": "0758", |
| "abs_deviation": 0.09682465499945997, |
| "predicted_energy_diff": -1.7115250477707828, |
| "ref_energy_diff": -1.8083497027702429 |
| }, |
| { |
| "structure_id": "0932", |
| "abs_deviation": 0.045047982651690126, |
| "predicted_energy_diff": -7.949583445566926, |
| "ref_energy_diff": -7.904535462915236 |
| }, |
| { |
| "structure_id": "1028", |
| "abs_deviation": 0.06927430138002612, |
| "predicted_energy_diff": -14.412842507543434, |
| "ref_energy_diff": -14.34356820616341 |
| }, |
| { |
| "structure_id": "0131", |
| "abs_deviation": 0.050553756503699435, |
| "predicted_energy_diff": -26.76509893783652, |
| "ref_energy_diff": -26.71454518133282 |
| }, |
| { |
| "structure_id": "0303", |
| "abs_deviation": 0.26477881974707457, |
| "predicted_energy_diff": -2.7812282026275224, |
| "ref_energy_diff": -3.0460070223745968 |
| }, |
| { |
| "structure_id": "1487", |
| "abs_deviation": 0.10507321471408486, |
| "predicted_energy_diff": -7.409101851534047, |
| "ref_energy_diff": -7.304028636819963 |
| }, |
| { |
| "structure_id": "1641", |
| "abs_deviation": 1.8931022323868145, |
| "predicted_energy_diff": -4.323852752263031, |
| "ref_energy_diff": -2.430750519876216 |
| }, |
| { |
| "structure_id": "0793", |
| "abs_deviation": 0.09063363813819113, |
| "predicted_energy_diff": -7.431621917952084, |
| "ref_energy_diff": -7.522255556090275 |
| }, |
| { |
| "structure_id": "1017", |
| "abs_deviation": 0.3602636165451835, |
| "predicted_energy_diff": -2.6573678373283207, |
| "ref_energy_diff": -2.297104220783137 |
| }, |
| { |
| "structure_id": "1225", |
| "abs_deviation": 0.2540088347168155, |
| "predicted_energy_diff": -7.386581785116011, |
| "ref_energy_diff": -7.1325729503991955 |
| }, |
| { |
| "structure_id": "1679", |
| "abs_deviation": 0.013402742075597478, |
| "predicted_energy_diff": -13.196758920969458, |
| "ref_energy_diff": -13.210161663045055 |
| }, |
| { |
| "structure_id": "0599", |
| "abs_deviation": 0.15673069169503245, |
| "predicted_energy_diff": -7.206421253771717, |
| "ref_energy_diff": -7.049690562076685 |
| }, |
| { |
| "structure_id": "0109", |
| "abs_deviation": 0.13807436478453533, |
| "predicted_energy_diff": -15.020884300830424, |
| "ref_energy_diff": -14.882809936045888 |
| }, |
| { |
| "structure_id": "0935", |
| "abs_deviation": 0.3554528218698052, |
| "predicted_energy_diff": -0.5404815940328789, |
| "ref_energy_diff": -0.895934415902684 |
| }, |
| { |
| "structure_id": "1222", |
| "abs_deviation": 0.6721124473349506, |
| "predicted_energy_diff": -6.936180456755278, |
| "ref_energy_diff": -6.264068009420328 |
| }, |
| { |
| "structure_id": "1010", |
| "abs_deviation": 0.3390876664414467, |
| "predicted_energy_diff": -9.751188759009855, |
| "ref_energy_diff": -9.412101092568408 |
| }, |
| { |
| "structure_id": "1480", |
| "abs_deviation": 0.6382453068573399, |
| "predicted_energy_diff": -1.238603652992014, |
| "ref_energy_diff": -0.6003583461346741 |
| }, |
| { |
| "structure_id": "0552", |
| "abs_deviation": 0.38488357648983706, |
| "predicted_energy_diff": -4.999454744804129, |
| "ref_energy_diff": -5.384338321293966 |
| }, |
| { |
| "structure_id": "0760", |
| "abs_deviation": 0.7646780059407045, |
| "predicted_energy_diff": -9.998909489608257, |
| "ref_energy_diff": -10.763587495548963 |
| }, |
| { |
| "structure_id": "0304", |
| "abs_deviation": 0.028031910950165433, |
| "predicted_energy_diff": -1.8466454462790027, |
| "ref_energy_diff": -1.8746773572291682 |
| }, |
| { |
| "structure_id": "1019", |
| "abs_deviation": 0.2981751157527694, |
| "predicted_energy_diff": -17.43053140756034, |
| "ref_energy_diff": -17.13235629180757 |
| }, |
| { |
| "structure_id": "0769", |
| "abs_deviation": 2.507624235737448, |
| "predicted_energy_diff": -2.882568501508687, |
| "ref_energy_diff": -0.37494426577123896 |
| }, |
| { |
| "structure_id": "1489", |
| "abs_deviation": 0.49057454866832195, |
| "predicted_energy_diff": -0.22520066418036616, |
| "ref_energy_diff": -0.7157752128486882 |
| }, |
| { |
| "structure_id": "0903", |
| "abs_deviation": 0.22427569178628265, |
| "predicted_energy_diff": -0.9683628559755746, |
| "ref_energy_diff": -1.1926385477618573 |
| }, |
| { |
| "structure_id": "0590", |
| "abs_deviation": 0.3344120804010394, |
| "predicted_energy_diff": -3.3104497634513828, |
| "ref_energy_diff": -3.6448618438524223 |
| }, |
| { |
| "structure_id": "1442", |
| "abs_deviation": 0.3964434579152826, |
| "predicted_energy_diff": -0.4504013283607323, |
| "ref_energy_diff": -0.846844786276015 |
| }, |
| { |
| "structure_id": "1670", |
| "abs_deviation": 1.6573777325748533, |
| "predicted_energy_diff": -8.06218377765711, |
| "ref_energy_diff": -9.719561510231962 |
| }, |
| { |
| "structure_id": "1214", |
| "abs_deviation": 1.2315449829907141, |
| "predicted_energy_diff": -21.619263761315153, |
| "ref_energy_diff": -22.850808744305866 |
| }, |
| { |
| "structure_id": "1026", |
| "abs_deviation": 0.11024805472411442, |
| "predicted_energy_diff": -17.38549127472427, |
| "ref_energy_diff": -17.495739329448384 |
| }, |
| { |
| "structure_id": "0100", |
| "abs_deviation": 0.7181449286285775, |
| "predicted_energy_diff": -6.5308192612306195, |
| "ref_energy_diff": -7.248964189859197 |
| }, |
| { |
| "structure_id": "0564", |
| "abs_deviation": 0.22698934175685476, |
| "predicted_energy_diff": -8.422504840345695, |
| "ref_energy_diff": -8.649494182102549 |
| }, |
| { |
| "structure_id": "0138", |
| "abs_deviation": 0.11082529249711008, |
| "predicted_energy_diff": -4.45897315077125, |
| "ref_energy_diff": -4.56979844326836 |
| }, |
| { |
| "structure_id": "0904", |
| "abs_deviation": 0.44928327920253713, |
| "predicted_energy_diff": -0.6530819261230619, |
| "ref_energy_diff": -0.20379864692052477 |
| }, |
| { |
| "structure_id": "1648", |
| "abs_deviation": 0.007576702168488252, |
| "predicted_energy_diff": -9.143146965722867, |
| "ref_energy_diff": -9.135570263554378 |
| }, |
| { |
| "structure_id": "0751", |
| "abs_deviation": 0.9558521950435481, |
| "predicted_energy_diff": -9.503468028411453, |
| "ref_energy_diff": -8.547615833367905 |
| }, |
| { |
| "structure_id": "0563", |
| "abs_deviation": 0.11191244055413276, |
| "predicted_energy_diff": -2.004285911205259, |
| "ref_energy_diff": -2.1161983517593916 |
| }, |
| { |
| "structure_id": "0107", |
| "abs_deviation": 0.169538573122354, |
| "predicted_energy_diff": -11.305073341854381, |
| "ref_energy_diff": -11.474611914976736 |
| }, |
| { |
| "structure_id": "1021", |
| "abs_deviation": 0.03487587578233746, |
| "predicted_energy_diff": -20.493260440413323, |
| "ref_energy_diff": -20.52813631619566 |
| }, |
| { |
| "structure_id": "1213", |
| "abs_deviation": 0.1355037824089737, |
| "predicted_energy_diff": -11.057352611255979, |
| "ref_energy_diff": -10.921848828847006 |
| }, |
| { |
| "structure_id": "1677", |
| "abs_deviation": 0.3612511176617898, |
| "predicted_energy_diff": -5.404815940328788, |
| "ref_energy_diff": -5.0435648226669985 |
| }, |
| { |
| "structure_id": "0597", |
| "abs_deviation": 0.7447854652242317, |
| "predicted_energy_diff": -1.4863243835904167, |
| "ref_energy_diff": -2.2311098488146484 |
| }, |
| { |
| "structure_id": "0537", |
| "abs_deviation": 0.45081315053476106, |
| "predicted_energy_diff": -10.44931081796899, |
| "ref_energy_diff": -9.99849766743423 |
| }, |
| { |
| "structure_id": "0705", |
| "abs_deviation": 4.0885069159421725, |
| "predicted_energy_diff": -5.720096870181301, |
| "ref_energy_diff": -1.6315899542391283 |
| }, |
| { |
| "structure_id": "1081", |
| "abs_deviation": 0.7689084888489659, |
| "predicted_energy_diff": -1.9592457783691857, |
| "ref_energy_diff": -2.7281542672181516 |
| }, |
| { |
| "structure_id": "0153", |
| "abs_deviation": 0.8911947584169426, |
| "predicted_energy_diff": -12.408556596338176, |
| "ref_energy_diff": -11.517361837921234 |
| }, |
| { |
| "structure_id": "1247", |
| "abs_deviation": 0.9216692356994042, |
| "predicted_energy_diff": -25.312554653873157, |
| "ref_energy_diff": -26.23422388957256 |
| }, |
| { |
| "structure_id": "0395", |
| "abs_deviation": 0.43695598193804175, |
| "predicted_energy_diff": -0.31528092985251266, |
| "ref_energy_diff": -0.7522369117905544 |
| }, |
| { |
| "structure_id": "1075", |
| "abs_deviation": 1.0208361252238305, |
| "predicted_energy_diff": -2.3871270403118814, |
| "ref_energy_diff": -1.366290915088051 |
| }, |
| { |
| "structure_id": "1411", |
| "abs_deviation": 0.4585872763399343, |
| "predicted_energy_diff": -9.908829223936111, |
| "ref_energy_diff": -9.450241947596178 |
| }, |
| { |
| "structure_id": "0508", |
| "abs_deviation": 0.8068347539776675, |
| "predicted_energy_diff": -10.629471349313283, |
| "ref_energy_diff": -11.436306103290951 |
| }, |
| { |
| "structure_id": "0198", |
| "abs_deviation": 0.7183615478763556, |
| "predicted_energy_diff": -7.859503179894779, |
| "ref_energy_diff": -8.577864727771136 |
| }, |
| { |
| "structure_id": "1278", |
| "abs_deviation": 2.9407552545465037, |
| "predicted_energy_diff": 0.8107223910493182, |
| "ref_energy_diff": -2.1300328634971852 |
| }, |
| { |
| "structure_id": "1624", |
| "abs_deviation": 0.3314081557533094, |
| "predicted_energy_diff": -15.606406027699377, |
| "ref_energy_diff": -15.937814183452685 |
| }, |
| { |
| "structure_id": "1416", |
| "abs_deviation": 0.5165901767772411, |
| "predicted_energy_diff": -5.494896206000934, |
| "ref_energy_diff": -4.978306029223694 |
| }, |
| { |
| "structure_id": "1072", |
| "abs_deviation": 0.14006817516539533, |
| "predicted_energy_diff": -1.824125379860966, |
| "ref_energy_diff": -1.9641935550263614 |
| }, |
| { |
| "structure_id": "1240", |
| "abs_deviation": 0.013615302688874037, |
| "predicted_energy_diff": -12.566197061264432, |
| "ref_energy_diff": -12.552581758575558 |
| }, |
| { |
| "structure_id": "0392", |
| "abs_deviation": 0.4100764895841014, |
| "predicted_energy_diff": -0.09008026567214647, |
| "ref_energy_diff": -0.5001567552562479 |
| }, |
| { |
| "structure_id": "0968", |
| "abs_deviation": 1.968135400570519, |
| "predicted_energy_diff": -13.17423885455142, |
| "ref_energy_diff": -15.14237425512194 |
| }, |
| { |
| "structure_id": "1086", |
| "abs_deviation": 0.47578393058807217, |
| "predicted_energy_diff": -0.6080417932869887, |
| "ref_energy_diff": -1.0838257238750608 |
| }, |
| { |
| "structure_id": "0154", |
| "abs_deviation": 1.6067473470685136, |
| "predicted_energy_diff": -7.3190215858619005, |
| "ref_energy_diff": -5.712274238793388 |
| }, |
| { |
| "structure_id": "0366", |
| "abs_deviation": 1.2135038953048742, |
| "predicted_energy_diff": -9.008026567214648, |
| "ref_energy_diff": -10.221530462519521 |
| }, |
| { |
| "structure_id": "0702", |
| "abs_deviation": 1.4622383284331701, |
| "predicted_energy_diff": -4.86433434629591, |
| "ref_energy_diff": -6.326572674729079 |
| }, |
| { |
| "structure_id": "0530", |
| "abs_deviation": 0.7950719211540467, |
| "predicted_energy_diff": -6.215538331378107, |
| "ref_energy_diff": -5.420466410224059 |
| }, |
| { |
| "structure_id": "1429", |
| "abs_deviation": 0.08532824534657378, |
| "predicted_energy_diff": -3.6932908925580055, |
| "ref_energy_diff": -3.6079626472114317 |
| }, |
| { |
| "structure_id": "0957", |
| "abs_deviation": 0.5168905908991946, |
| "predicted_energy_diff": -0.5404815940328789, |
| "ref_energy_diff": -1.0573721849320734 |
| }, |
| { |
| "structure_id": "0196", |
| "abs_deviation": 0.9116569615073646, |
| "predicted_energy_diff": -13.669680315748227, |
| "ref_energy_diff": -12.758023354240862 |
| }, |
| { |
| "structure_id": "1044", |
| "abs_deviation": 0.18467602878939612, |
| "predicted_energy_diff": -6.688459726156875, |
| "ref_energy_diff": -6.873135754946271 |
| }, |
| { |
| "structure_id": "1276", |
| "abs_deviation": 0.5533326655746734, |
| "predicted_energy_diff": -9.413387762739307, |
| "ref_energy_diff": -8.860055097164633 |
| }, |
| { |
| "structure_id": "1612", |
| "abs_deviation": 0.2225495936041629, |
| "predicted_energy_diff": -0.5179615276148422, |
| "ref_energy_diff": -0.29541193401067933 |
| }, |
| { |
| "structure_id": "1420", |
| "abs_deviation": 0.08742861857785303, |
| "predicted_energy_diff": -6.823580124665095, |
| "ref_energy_diff": -6.736151506087242 |
| }, |
| { |
| "structure_id": "0734", |
| "abs_deviation": 0.18774846630332923, |
| "predicted_energy_diff": -11.440193740362602, |
| "ref_energy_diff": -11.252445274059273 |
| }, |
| { |
| "structure_id": "0506", |
| "abs_deviation": 0.6384824454342972, |
| "predicted_energy_diff": -2.882568501508687, |
| "ref_energy_diff": -2.24408605607439 |
| }, |
| { |
| "structure_id": "0162", |
| "abs_deviation": 0.7278611330544231, |
| "predicted_energy_diff": -3.3780099627054927, |
| "ref_energy_diff": -4.105871095759916 |
| }, |
| { |
| "structure_id": "0350", |
| "abs_deviation": 0.38914351454794066, |
| "predicted_energy_diff": 0.09008026567214647, |
| "ref_energy_diff": -0.29906324887579416 |
| }, |
| { |
| "structure_id": "1249", |
| "abs_deviation": 0.053826542946704845, |
| "predicted_energy_diff": -6.305618597050253, |
| "ref_energy_diff": -6.359445139996958 |
| }, |
| { |
| "structure_id": "0961", |
| "abs_deviation": 1.0597019946616484, |
| "predicted_energy_diff": -1.1710434537379042, |
| "ref_energy_diff": -0.1113414590762558 |
| }, |
| { |
| "structure_id": "0539", |
| "abs_deviation": 0.5593825449852421, |
| "predicted_energy_diff": -5.765137003017374, |
| "ref_energy_diff": -6.324519548002616 |
| }, |
| { |
| "structure_id": "0357", |
| "abs_deviation": 0.0038409094918416295, |
| "predicted_energy_diff": -2.882568501508687, |
| "ref_energy_diff": -2.8864094110005287 |
| }, |
| { |
| "structure_id": "1285", |
| "abs_deviation": 0.06023973437635047, |
| "predicted_energy_diff": -3.760851091812115, |
| "ref_energy_diff": -3.8210908261884655 |
| }, |
| { |
| "structure_id": "0959", |
| "abs_deviation": 0.09993459106376079, |
| "predicted_energy_diff": -0.3603210626885859, |
| "ref_energy_diff": -0.46025565375234667 |
| }, |
| { |
| "structure_id": "0165", |
| "abs_deviation": 1.8200084632143443, |
| "predicted_energy_diff": -7.769422914222633, |
| "ref_energy_diff": -5.9494144510082885 |
| }, |
| { |
| "structure_id": "0501", |
| "abs_deviation": 0.5208121641394229, |
| "predicted_energy_diff": -11.868075002305297, |
| "ref_energy_diff": -11.347262838165875 |
| }, |
| { |
| "structure_id": "0733", |
| "abs_deviation": 0.1557017830810426, |
| "predicted_energy_diff": -12.1157957329037, |
| "ref_energy_diff": -12.271497515984743 |
| }, |
| { |
| "structure_id": "1427", |
| "abs_deviation": 0.8260657589778877, |
| "predicted_energy_diff": -9.931349290354149, |
| "ref_energy_diff": -10.757415049332035 |
| }, |
| { |
| "structure_id": "1615", |
| "abs_deviation": 0.16464406868304512, |
| "predicted_energy_diff": -2.364606973893845, |
| "ref_energy_diff": -2.52925104257689 |
| }, |
| { |
| "structure_id": "0191", |
| "abs_deviation": 0.1616028320647251, |
| "predicted_energy_diff": -2.3420869074758084, |
| "ref_energy_diff": -2.5036897395405333 |
| }, |
| { |
| "structure_id": "1043", |
| "abs_deviation": 1.6653124174936234, |
| "predicted_energy_diff": -6.6208995269027655, |
| "ref_energy_diff": -4.955587109409142 |
| }, |
| { |
| "structure_id": "0966", |
| "abs_deviation": 0.53615378175001, |
| "predicted_energy_diff": -2.4997273724020643, |
| "ref_energy_diff": -3.0358811541520745 |
| }, |
| { |
| "structure_id": "1088", |
| "abs_deviation": 0.4185593467287625, |
| "predicted_energy_diff": -3.017688900016907, |
| "ref_energy_diff": -2.599129553288144 |
| }, |
| { |
| "structure_id": "0368", |
| "abs_deviation": 1.1360545190835383, |
| "predicted_energy_diff": -1.0359230552296843, |
| "ref_energy_diff": -2.171977574313223 |
| }, |
| { |
| "structure_id": "0992", |
| "abs_deviation": 1.085330768225877, |
| "predicted_energy_diff": -1.5764046492625632, |
| "ref_energy_diff": -2.66173541748844 |
| }, |
| { |
| "structure_id": "1649", |
| "abs_deviation": 0.6246218176451431, |
| "predicted_energy_diff": -5.584976471673081, |
| "ref_energy_diff": -6.209598289318224 |
| }, |
| { |
| "structure_id": "1212", |
| "abs_deviation": 2.801142691174597, |
| "predicted_energy_diff": -7.476662050788157, |
| "ref_energy_diff": -10.277804741962754 |
| }, |
| { |
| "structure_id": "1020", |
| "abs_deviation": 0.11220560700811091, |
| "predicted_energy_diff": -21.011221968028163, |
| "ref_energy_diff": -20.899016361020053 |
| }, |
| { |
| "structure_id": "0596", |
| "abs_deviation": 0.17604829374768602, |
| "predicted_energy_diff": -3.4230500955415657, |
| "ref_energy_diff": -3.599098389289252 |
| }, |
| { |
| "structure_id": "1676", |
| "abs_deviation": 0.3094151750680515, |
| "predicted_energy_diff": -12.295956264247993, |
| "ref_energy_diff": -11.986541089179942 |
| }, |
| { |
| "structure_id": "0750", |
| "abs_deviation": 0.5373519133146092, |
| "predicted_energy_diff": -16.394608352330657, |
| "ref_energy_diff": -15.857256439016048 |
| }, |
| { |
| "structure_id": "0106", |
| "abs_deviation": 0.08179797302163812, |
| "predicted_energy_diff": -11.50775393961671, |
| "ref_energy_diff": -11.425955966595074 |
| }, |
| { |
| "structure_id": "1488", |
| "abs_deviation": 0.1439262855677524, |
| "predicted_energy_diff": -2.747448103000467, |
| "ref_energy_diff": -2.603521817432715 |
| }, |
| { |
| "structure_id": "0768", |
| "abs_deviation": 1.6235562819528788, |
| "predicted_energy_diff": -1.9367257119511492, |
| "ref_energy_diff": -3.5602819939040278 |
| }, |
| { |
| "structure_id": "0902", |
| "abs_deviation": 0.8092305996513917, |
| "predicted_energy_diff": -13.91740104634663, |
| "ref_energy_diff": -13.108170446695238 |
| }, |
| { |
| "structure_id": "1018", |
| "abs_deviation": 0.3167774372137193, |
| "predicted_energy_diff": -18.218733732191623, |
| "ref_energy_diff": -18.535511169405343 |
| }, |
| { |
| "structure_id": "0101", |
| "abs_deviation": 0.5921751192503869, |
| "predicted_energy_diff": -7.093820921681535, |
| "ref_energy_diff": -7.685996040931921 |
| }, |
| { |
| "structure_id": "0565", |
| "abs_deviation": 0.5599959555351219, |
| "predicted_energy_diff": -4.59409354927947, |
| "ref_energy_diff": -5.154089504814592 |
| }, |
| { |
| "structure_id": "1671", |
| "abs_deviation": 1.3920882359223448, |
| "predicted_energy_diff": -12.813917791862835, |
| "ref_energy_diff": -14.20600602778518 |
| }, |
| { |
| "structure_id": "0591", |
| "abs_deviation": 0.39035448857313954, |
| "predicted_energy_diff": -3.4906102947956756, |
| "ref_energy_diff": -3.8809647833688152 |
| }, |
| { |
| "structure_id": "1027", |
| "abs_deviation": 0.5098962115996359, |
| "predicted_energy_diff": -15.156004699338643, |
| "ref_energy_diff": -14.646108487739008 |
| }, |
| { |
| "structure_id": "1215", |
| "abs_deviation": 0.5938585876865701, |
| "predicted_energy_diff": -19.90773871354437, |
| "ref_energy_diff": -20.50159730123094 |
| }, |
| { |
| "structure_id": "0934", |
| "abs_deviation": 0.7449885572283904, |
| "predicted_energy_diff": -0.7206421253771718, |
| "ref_energy_diff": -1.4656306826055623 |
| }, |
| { |
| "structure_id": "0108", |
| "abs_deviation": 0.30951731138874866, |
| "predicted_energy_diff": -12.172095898948792, |
| "ref_energy_diff": -12.48161321033754 |
| }, |
| { |
| "structure_id": "0598", |
| "abs_deviation": 0.02085588117805809, |
| "predicted_energy_diff": -3.4230500955415657, |
| "ref_energy_diff": -3.443905976719624 |
| }, |
| { |
| "structure_id": "1678", |
| "abs_deviation": 0.01640829940124982, |
| "predicted_energy_diff": -16.349568219494586, |
| "ref_energy_diff": -16.333159920093333 |
| }, |
| { |
| "structure_id": "1481", |
| "abs_deviation": 0.13868571377049077, |
| "predicted_energy_diff": -1.9592457783691857, |
| "ref_energy_diff": -2.0979314921396766 |
| }, |
| { |
| "structure_id": "0553", |
| "abs_deviation": 0.5984482247959797, |
| "predicted_energy_diff": -2.1619263761315155, |
| "ref_energy_diff": -2.760374600927495 |
| }, |
| { |
| "structure_id": "0137", |
| "abs_deviation": 0.565052245908792, |
| "predicted_energy_diff": -18.57905479488021, |
| "ref_energy_diff": -19.144107040789002 |
| }, |
| { |
| "structure_id": "0305", |
| "abs_deviation": 1.6704391624132022, |
| "predicted_energy_diff": -3.3329698298694193, |
| "ref_energy_diff": -5.003408992282622 |
| }, |
| { |
| "structure_id": "1011", |
| "abs_deviation": 0.1628235352521644, |
| "predicted_energy_diff": -0.29276086343447605, |
| "ref_energy_diff": -0.12993732818231163 |
| }, |
| { |
| "structure_id": "1223", |
| "abs_deviation": 1.570783410129198, |
| "predicted_energy_diff": -2.1619263761315155, |
| "ref_energy_diff": -0.5911429660023173 |
| }, |
| { |
| "structure_id": "0795", |
| "abs_deviation": 5.611702791257827, |
| "predicted_energy_diff": -60.39881813317421, |
| "ref_energy_diff": -54.78711534191638 |
| }, |
| { |
| "structure_id": "1475", |
| "abs_deviation": 1.0767460964931839, |
| "predicted_energy_diff": -14.457882640379509, |
| "ref_energy_diff": -15.534628736872692 |
| }, |
| { |
| "structure_id": "1029", |
| "abs_deviation": 0.05607141814698275, |
| "predicted_energy_diff": -9.998909489608257, |
| "ref_energy_diff": -10.05498090775524 |
| }, |
| { |
| "structure_id": "0933", |
| "abs_deviation": 0.5345404082070796, |
| "predicted_energy_diff": 0.045040132836073235, |
| "ref_energy_diff": -0.4895002753710063 |
| }, |
| { |
| "structure_id": "1472", |
| "abs_deviation": 0.06044632928160594, |
| "predicted_energy_diff": -3.6932908925580055, |
| "ref_energy_diff": -3.7537372218396112 |
| }, |
| { |
| "structure_id": "1640", |
| "abs_deviation": 1.6662685101194459, |
| "predicted_energy_diff": -1.0359230552296843, |
| "ref_energy_diff": -2.70219156534913 |
| }, |
| { |
| "structure_id": "1224", |
| "abs_deviation": 0.7438371279496243, |
| "predicted_energy_diff": -9.008026567214648, |
| "ref_energy_diff": -8.264189439265023 |
| }, |
| { |
| "structure_id": "0302", |
| "abs_deviation": 0.6382249651313037, |
| "predicted_energy_diff": -4.616613615697506, |
| "ref_energy_diff": -3.978388650566203 |
| }, |
| { |
| "structure_id": "0130", |
| "abs_deviation": 0.4276177767323101, |
| "predicted_energy_diff": -26.010676712832293, |
| "ref_energy_diff": -25.583058936099984 |
| }, |
| { |
| "structure_id": "0766", |
| "abs_deviation": 0.5428524213215249, |
| "predicted_energy_diff": -1.8016053134429293, |
| "ref_energy_diff": -1.2587528921214046 |
| }, |
| { |
| "structure_id": "1614", |
| "abs_deviation": 0.49747563904379716, |
| "predicted_energy_diff": -8.264864375419439, |
| "ref_energy_diff": -8.762340014463236 |
| }, |
| { |
| "structure_id": "1426", |
| "abs_deviation": 0.5672583909140453, |
| "predicted_energy_diff": -11.12491281051009, |
| "ref_energy_diff": -11.692171201424134 |
| }, |
| { |
| "structure_id": "0190", |
| "abs_deviation": 0.8783441181311495, |
| "predicted_energy_diff": -1.6439648485166731, |
| "ref_energy_diff": -2.5223089666478224 |
| }, |
| { |
| "structure_id": "1042", |
| "abs_deviation": 1.1096667190587546, |
| "predicted_energy_diff": -6.215538331378107, |
| "ref_energy_diff": -5.105871612319352 |
| }, |
| { |
| "structure_id": "1270", |
| "abs_deviation": 0.072687965748308, |
| "predicted_energy_diff": -5.99033766719774, |
| "ref_energy_diff": -6.063025632946048 |
| }, |
| { |
| "structure_id": "0164", |
| "abs_deviation": 2.26281230266597, |
| "predicted_energy_diff": -12.453596729174249, |
| "ref_energy_diff": -10.19078442650828 |
| }, |
| { |
| "structure_id": "0356", |
| "abs_deviation": 0.31114613439164623, |
| "predicted_energy_diff": -5.0444948776402025, |
| "ref_energy_diff": -5.355641012031849 |
| }, |
| { |
| "structure_id": "1284", |
| "abs_deviation": 0.2681980359963098, |
| "predicted_energy_diff": -4.008571822410518, |
| "ref_energy_diff": -4.276769858406828 |
| }, |
| { |
| "structure_id": "0732", |
| "abs_deviation": 0.42403215904824093, |
| "predicted_energy_diff": -12.971558256789091, |
| "ref_energy_diff": -12.547526097740851 |
| }, |
| { |
| "structure_id": "0500", |
| "abs_deviation": 0.201457339463829, |
| "predicted_energy_diff": -7.3640617186979735, |
| "ref_energy_diff": -7.565519058161803 |
| }, |
| { |
| "structure_id": "1419", |
| "abs_deviation": 0.7442354642816165, |
| "predicted_energy_diff": -2.0943661768774056, |
| "ref_energy_diff": -2.838601641159022 |
| }, |
| { |
| "structure_id": "0369", |
| "abs_deviation": 1.1173549789038835, |
| "predicted_energy_diff": -5.855217268689521, |
| "ref_energy_diff": -4.737862289785637 |
| }, |
| { |
| "structure_id": "1089", |
| "abs_deviation": 1.705159794592157, |
| "predicted_energy_diff": -0.4504013283607323, |
| "ref_energy_diff": -2.1555611229528893 |
| }, |
| { |
| "structure_id": "0967", |
| "abs_deviation": 0.464311340226396, |
| "predicted_energy_diff": -13.106678655297312, |
| "ref_energy_diff": -13.570989995523707 |
| }, |
| { |
| "structure_id": "0507", |
| "abs_deviation": 0.05637144270814593, |
| "predicted_energy_diff": -7.071300855263498, |
| "ref_energy_diff": -7.127672297971644 |
| }, |
| { |
| "structure_id": "0735", |
| "abs_deviation": 0.6769598206653447, |
| "predicted_energy_diff": -12.38603652992014, |
| "ref_energy_diff": -13.062996350585484 |
| }, |
| { |
| "structure_id": "0351", |
| "abs_deviation": 0.2802283665442096, |
| "predicted_energy_diff": -0.3603210626885859, |
| "ref_energy_diff": -0.08009269614437632 |
| }, |
| { |
| "structure_id": "1283", |
| "abs_deviation": 0.18202536409132442, |
| "predicted_energy_diff": -3.580690560467822, |
| "ref_energy_diff": -3.7627159245591466 |
| }, |
| { |
| "structure_id": "0163", |
| "abs_deviation": 0.5487593990789896, |
| "predicted_energy_diff": -7.251461386607791, |
| "ref_energy_diff": -7.800220785686781 |
| }, |
| { |
| "structure_id": "1277", |
| "abs_deviation": 2.991968931181892, |
| "predicted_energy_diff": -8.197304176165328, |
| "ref_energy_diff": -5.205335244983437 |
| }, |
| { |
| "structure_id": "0197", |
| "abs_deviation": 0.6864736964785277, |
| "predicted_energy_diff": -6.463259061976509, |
| "ref_energy_diff": -7.149732758455037 |
| }, |
| { |
| "structure_id": "1045", |
| "abs_deviation": 2.2081295561932692, |
| "predicted_energy_diff": -12.25091613141192, |
| "ref_energy_diff": -10.042786575218651 |
| }, |
| { |
| "structure_id": "1421", |
| "abs_deviation": 0.4257240191699981, |
| "predicted_energy_diff": -4.841814279877873, |
| "ref_energy_diff": -5.267538299047871 |
| }, |
| { |
| "structure_id": "1613", |
| "abs_deviation": 0.17775796586228812, |
| "predicted_energy_diff": -0.5630016604509155, |
| "ref_energy_diff": -0.3852436945886273 |
| }, |
| { |
| "structure_id": "0960", |
| "abs_deviation": 0.053446787598963964, |
| "predicted_energy_diff": -0.19142056455331125, |
| "ref_energy_diff": -0.1379737769543473 |
| }, |
| { |
| "structure_id": "0538", |
| "abs_deviation": 0.5095937656121579, |
| "predicted_energy_diff": -3.828411291066225, |
| "ref_energy_diff": -4.338005056678383 |
| }, |
| { |
| "structure_id": "1248", |
| "abs_deviation": 0.4585298671097973, |
| "predicted_energy_diff": -3.6932908925580055, |
| "ref_energy_diff": -4.151820759667802 |
| }, |
| { |
| "structure_id": "0367", |
| "abs_deviation": 2.8486869711915603, |
| "predicted_energy_diff": -12.52115692842836, |
| "ref_energy_diff": -15.36984389961992 |
| }, |
| { |
| "structure_id": "1087", |
| "abs_deviation": 0.5811233839485116, |
| "predicted_energy_diff": -4.098652088082664, |
| "ref_energy_diff": -3.5175287041341528 |
| }, |
| { |
| "structure_id": "0969", |
| "abs_deviation": 1.0218163968774128, |
| "predicted_energy_diff": -8.219824242583366, |
| "ref_energy_diff": -9.241640639460778 |
| }, |
| { |
| "structure_id": "0531", |
| "abs_deviation": 0.3547070645116933, |
| "predicted_energy_diff": -6.215538331378107, |
| "ref_energy_diff": -6.5702453958898 |
| }, |
| { |
| "structure_id": "0703", |
| "abs_deviation": 0.31818908399800044, |
| "predicted_energy_diff": -4.188732353754811, |
| "ref_energy_diff": -4.506921437752811 |
| }, |
| { |
| "structure_id": "1417", |
| "abs_deviation": 1.1501591157879918, |
| "predicted_energy_diff": -18.534014662044136, |
| "ref_energy_diff": -17.383855546256143 |
| }, |
| { |
| "structure_id": "1241", |
| "abs_deviation": 0.4255720270799855, |
| "predicted_energy_diff": -10.809631880657577, |
| "ref_energy_diff": -10.384059853577591 |
| }, |
| { |
| "structure_id": "0393", |
| "abs_deviation": 1.0487508125208544, |
| "predicted_energy_diff": 0.6305618597050253, |
| "ref_energy_diff": -0.41818895281582913 |
| }, |
| { |
| "structure_id": "1073", |
| "abs_deviation": 0.9389078232492228, |
| "predicted_energy_diff": -4.976934678386092, |
| "ref_energy_diff": -4.038026855136869 |
| }, |
| { |
| "structure_id": "0358", |
| "abs_deviation": 0.10441871722497369, |
| "predicted_energy_diff": -3.4230500955415657, |
| "ref_energy_diff": -3.5274688127665397 |
| }, |
| { |
| "structure_id": "1428", |
| "abs_deviation": 0.7776059588795913, |
| "predicted_energy_diff": -4.504013283607324, |
| "ref_energy_diff": -5.281619242486915 |
| }, |
| { |
| "structure_id": "1074", |
| "abs_deviation": 2.3229521133363074, |
| "predicted_energy_diff": -4.504013283607324, |
| "ref_energy_diff": -2.181061170271016 |
| }, |
| { |
| "structure_id": "1246", |
| "abs_deviation": 0.8270888263612599, |
| "predicted_energy_diff": -10.336710485878807, |
| "ref_energy_diff": -11.163799312240068 |
| }, |
| { |
| "structure_id": "0394", |
| "abs_deviation": 1.1712589131121585, |
| "predicted_energy_diff": 0.5404815940328789, |
| "ref_energy_diff": -0.6307773190792797 |
| }, |
| { |
| "structure_id": "1622", |
| "abs_deviation": 1.3529957250754645, |
| "predicted_energy_diff": -17.38549127472427, |
| "ref_energy_diff": -18.738486999799733 |
| }, |
| { |
| "structure_id": "0704", |
| "abs_deviation": 4.335802460757755, |
| "predicted_energy_diff": -10.179070020952551, |
| "ref_energy_diff": -14.514872481710306 |
| }, |
| { |
| "structure_id": "0152", |
| "abs_deviation": 1.5038601939006626, |
| "predicted_energy_diff": -9.751188759009855, |
| "ref_energy_diff": -11.255048952910519 |
| }, |
| { |
| "structure_id": "0360", |
| "abs_deviation": 0.0694565672554343, |
| "predicted_energy_diff": -4.819294213459836, |
| "ref_energy_diff": -4.749837646204401 |
| }, |
| { |
| "structure_id": "1279", |
| "abs_deviation": 2.157826060680687, |
| "predicted_energy_diff": -1.0809631880657578, |
| "ref_energy_diff": -3.238789248746445 |
| }, |
| { |
| "structure_id": "0199", |
| "abs_deviation": 0.37869960456721236, |
| "predicted_energy_diff": -9.818748958263965, |
| "ref_energy_diff": -9.440049353696752 |
| }, |
| { |
| "structure_id": "0951", |
| "abs_deviation": 0.09646178568788616, |
| "predicted_energy_diff": -1.4412842507543435, |
| "ref_energy_diff": -1.5377460364422297 |
| }, |
| { |
| "structure_id": "0116", |
| "abs_deviation": 0.49130870427101964, |
| "predicted_energy_diff": -3.828411291066225, |
| "ref_energy_diff": -3.3371025867952055 |
| }, |
| { |
| "structure_id": "0324", |
| "abs_deviation": 0.6257305134433077, |
| "predicted_energy_diff": -12.295956264247993, |
| "ref_energy_diff": -11.670225750804686 |
| }, |
| { |
| "structure_id": "0740", |
| "abs_deviation": 2.1411349883845294, |
| "predicted_energy_diff": -2.1619263761315155, |
| "ref_energy_diff": -0.02079138774698566 |
| }, |
| { |
| "structure_id": "0572", |
| "abs_deviation": 1.2134870957002792, |
| "predicted_energy_diff": -8.580145305271952, |
| "ref_energy_diff": -7.366658209571672 |
| }, |
| { |
| "structure_id": "1454", |
| "abs_deviation": 0.666485348472388, |
| "predicted_energy_diff": -16.259487953822436, |
| "ref_energy_diff": -15.59300260535005 |
| }, |
| { |
| "structure_id": "0586", |
| "abs_deviation": 1.408794957261784, |
| "predicted_energy_diff": -7.093820921681535, |
| "ref_energy_diff": -8.502615878943319 |
| }, |
| { |
| "structure_id": "1030", |
| "abs_deviation": 0.45476278821755833, |
| "predicted_energy_diff": -8.512585106017841, |
| "ref_energy_diff": -8.9673478942354 |
| }, |
| { |
| "structure_id": "1202", |
| "abs_deviation": 0.7369477522925448, |
| "predicted_energy_diff": -25.785476048651926, |
| "ref_energy_diff": -25.048528296359382 |
| }, |
| { |
| "structure_id": "0129", |
| "abs_deviation": 0.36399906097872886, |
| "predicted_energy_diff": -1.4863243835904167, |
| "ref_energy_diff": -1.8503234445691457 |
| }, |
| { |
| "structure_id": "1659", |
| "abs_deviation": 0.36393513022327206, |
| "predicted_energy_diff": -16.16940768815029, |
| "ref_energy_diff": -15.80547255792702 |
| }, |
| { |
| "structure_id": "1453", |
| "abs_deviation": 0.037526404404689975, |
| "predicted_energy_diff": -21.88950455833159, |
| "ref_energy_diff": -21.851978153926904 |
| }, |
| { |
| "structure_id": "0581", |
| "abs_deviation": 0.12737519542098238, |
| "predicted_energy_diff": -5.584976471673081, |
| "ref_energy_diff": -5.457601276252099 |
| }, |
| { |
| "structure_id": "1661", |
| "abs_deviation": 1.103936472619811, |
| "predicted_energy_diff": -14.660563238141838, |
| "ref_energy_diff": -13.556626765522028 |
| }, |
| { |
| "structure_id": "0575", |
| "abs_deviation": 0.4479309026222776, |
| "predicted_energy_diff": -4.188732353754811, |
| "ref_energy_diff": -4.636663256377089 |
| }, |
| { |
| "structure_id": "0747", |
| "abs_deviation": 0.5553366364157223, |
| "predicted_energy_diff": -11.12491281051009, |
| "ref_energy_diff": -10.569576174094367 |
| }, |
| { |
| "structure_id": "0323", |
| "abs_deviation": 0.661469054418745, |
| "predicted_energy_diff": -11.98067533439548, |
| "ref_energy_diff": -12.642144388814225 |
| }, |
| { |
| "structure_id": "0111", |
| "abs_deviation": 0.16433291494015834, |
| "predicted_energy_diff": -11.260033209018308, |
| "ref_energy_diff": -11.424366123958468 |
| }, |
| { |
| "structure_id": "1008", |
| "abs_deviation": 0.6739872675531863, |
| "predicted_energy_diff": -1.126003320901831, |
| "ref_energy_diff": -0.4520160533486446 |
| }, |
| { |
| "structure_id": "0912", |
| "abs_deviation": 0.2879347807736932, |
| "predicted_energy_diff": -2.916348601135742, |
| "ref_energy_diff": -2.6284138203620486 |
| }, |
| { |
| "structure_id": "1498", |
| "abs_deviation": 0.16896000932419347, |
| "predicted_energy_diff": -7.499182117206193, |
| "ref_energy_diff": -7.6681421265303875 |
| }, |
| { |
| "structure_id": "1465", |
| "abs_deviation": 0.03197255970753381, |
| "predicted_energy_diff": -2.252006641803662, |
| "ref_energy_diff": -2.2839792015111957 |
| }, |
| { |
| "structure_id": "0785", |
| "abs_deviation": 0.017106632777243683, |
| "predicted_energy_diff": -12.656277326936578, |
| "ref_energy_diff": -12.673383959713822 |
| }, |
| { |
| "structure_id": "1657", |
| "abs_deviation": 0.018083452201575256, |
| "predicted_energy_diff": -10.71955161498543, |
| "ref_energy_diff": -10.701468162783854 |
| }, |
| { |
| "structure_id": "1233", |
| "abs_deviation": 0.14804926706387553, |
| "predicted_energy_diff": -5.9678176007797035, |
| "ref_energy_diff": -6.115866867843579 |
| }, |
| { |
| "structure_id": "1001", |
| "abs_deviation": 0.3339557536647151, |
| "predicted_energy_diff": -4.368892885099104, |
| "ref_energy_diff": -4.702848638763819 |
| }, |
| { |
| "structure_id": "0315", |
| "abs_deviation": 0.5106218070999865, |
| "predicted_energy_diff": -5.359775807492715, |
| "ref_energy_diff": -4.849154000392729 |
| }, |
| { |
| "structure_id": "0127", |
| "abs_deviation": 0.044247375746713814, |
| "predicted_energy_diff": -2.1619263761315155, |
| "ref_energy_diff": -2.206173751878229 |
| }, |
| { |
| "structure_id": "0543", |
| "abs_deviation": 0.3153977707402603, |
| "predicted_energy_diff": -0.5179615276148422, |
| "ref_energy_diff": -0.8333592983551026 |
| }, |
| { |
| "structure_id": "1491", |
| "abs_deviation": 0.6955354541710022, |
| "predicted_energy_diff": -5.765137003017374, |
| "ref_energy_diff": -5.069601548846372 |
| }, |
| { |
| "structure_id": "0771", |
| "abs_deviation": 2.3199117992140468, |
| "predicted_energy_diff": -10.899712146329723, |
| "ref_energy_diff": -8.579800347115675 |
| }, |
| { |
| "structure_id": "1668", |
| "abs_deviation": 1.3825446880519388, |
| "predicted_energy_diff": -13.624640182912154, |
| "ref_energy_diff": -15.007184870964092 |
| }, |
| { |
| "structure_id": "0924", |
| "abs_deviation": 0.1509050023171302, |
| "predicted_energy_diff": -1.9817658447872224, |
| "ref_energy_diff": -1.830860842470092 |
| }, |
| { |
| "structure_id": "0118", |
| "abs_deviation": 0.34678417505908676, |
| "predicted_energy_diff": -8.737785770198208, |
| "ref_energy_diff": -8.391001595139121 |
| }, |
| { |
| "structure_id": "0544", |
| "abs_deviation": 0.15930732050540974, |
| "predicted_energy_diff": -3.1077691656890534, |
| "ref_energy_diff": -3.267076486194463 |
| }, |
| { |
| "structure_id": "1496", |
| "abs_deviation": 0.3385557564804584, |
| "predicted_energy_diff": -6.508299194812582, |
| "ref_energy_diff": -6.846854951293041 |
| }, |
| { |
| "structure_id": "0120", |
| "abs_deviation": 0.17282440374856514, |
| "predicted_energy_diff": -0.8557625238853914, |
| "ref_energy_diff": -1.0285869276339565 |
| }, |
| { |
| "structure_id": "0312", |
| "abs_deviation": 0.5661045424740965, |
| "predicted_energy_diff": -8.602665371689987, |
| "ref_energy_diff": -9.168769914164084 |
| }, |
| { |
| "structure_id": "1006", |
| "abs_deviation": 0.8598768830719259, |
| "predicted_energy_diff": -7.92706337914889, |
| "ref_energy_diff": -8.786940262220815 |
| }, |
| { |
| "structure_id": "1234", |
| "abs_deviation": 0.3978104457307569, |
| "predicted_energy_diff": -5.810177135853447, |
| "ref_energy_diff": -5.41236669012269 |
| }, |
| { |
| "structure_id": "0782", |
| "abs_deviation": 0.8537051817479159, |
| "predicted_energy_diff": -10.224110153788624, |
| "ref_energy_diff": -9.370404972040708 |
| }, |
| { |
| "structure_id": "1650", |
| "abs_deviation": 0.7463252918543933, |
| "predicted_energy_diff": -4.368892885099104, |
| "ref_energy_diff": -3.6225675932447103 |
| }, |
| { |
| "structure_id": "0923", |
| "abs_deviation": 0.8495014306294495, |
| "predicted_energy_diff": -1.2160835865739774, |
| "ref_energy_diff": -2.0655850172034267 |
| }, |
| { |
| "structure_id": "1039", |
| "abs_deviation": 0.22725610155140138, |
| "predicted_energy_diff": -16.327048153076547, |
| "ref_energy_diff": -16.55430425462795 |
| }, |
| { |
| "structure_id": "0977", |
| "abs_deviation": 0.03784326556760744, |
| "predicted_energy_diff": -11.913115135141371, |
| "ref_energy_diff": -11.950958400708979 |
| }, |
| { |
| "structure_id": "0379", |
| "abs_deviation": 0.7080335332165248, |
| "predicted_energy_diff": -14.728123437395947, |
| "ref_energy_diff": -15.436156970612473 |
| }, |
| { |
| "structure_id": "1409", |
| "abs_deviation": 1.386276053108244, |
| "predicted_energy_diff": -27.29432049866038, |
| "ref_energy_diff": -28.680596551768623 |
| }, |
| { |
| "structure_id": "0983", |
| "abs_deviation": 0.1839137462013128, |
| "predicted_energy_diff": -0.3828411291066225, |
| "ref_energy_diff": -0.1989273829053097 |
| }, |
| { |
| "structure_id": "0510", |
| "abs_deviation": 0.1900396147985708, |
| "predicted_energy_diff": -8.557625238853914, |
| "ref_energy_diff": -8.367585624055344 |
| }, |
| { |
| "structure_id": "0722", |
| "abs_deviation": 0.37884129089300056, |
| "predicted_energy_diff": -5.314735674656641, |
| "ref_energy_diff": -5.693576965549642 |
| }, |
| { |
| "structure_id": "1294", |
| "abs_deviation": 0.8899148979884631, |
| "predicted_energy_diff": -1.5088444500084535, |
| "ref_energy_diff": -0.6189295520199902 |
| }, |
| { |
| "structure_id": "0346", |
| "abs_deviation": 0.9311371472403804, |
| "predicted_energy_diff": -4.233772486590884, |
| "ref_energy_diff": -3.3026353393505037 |
| }, |
| { |
| "structure_id": "0174", |
| "abs_deviation": 1.163424241749645, |
| "predicted_energy_diff": -13.466999717985898, |
| "ref_energy_diff": -14.630423959735543 |
| }, |
| { |
| "structure_id": "0948", |
| "abs_deviation": 2.848485562683984, |
| "predicted_energy_diff": -19.277176853839343, |
| "ref_energy_diff": -22.12566241652333 |
| }, |
| { |
| "structure_id": "1052", |
| "abs_deviation": 0.11963711764263514, |
| "predicted_energy_diff": -9.435907829157342, |
| "ref_energy_diff": -9.555544946799978 |
| }, |
| { |
| "structure_id": "1604", |
| "abs_deviation": 1.5539089347773771, |
| "predicted_energy_diff": 0.6305618597050253, |
| "ref_energy_diff": -0.9233470750723519 |
| }, |
| { |
| "structure_id": "1258", |
| "abs_deviation": 0.18166842372132044, |
| "predicted_energy_diff": -3.06272903285298, |
| "ref_energy_diff": -2.8810606091316595 |
| }, |
| { |
| "structure_id": "0984", |
| "abs_deviation": 0.4948568855280688, |
| "predicted_energy_diff": -3.580690560467822, |
| "ref_energy_diff": -4.075547445995891 |
| }, |
| { |
| "structure_id": "0528", |
| "abs_deviation": 1.7965871467961125, |
| "predicted_energy_diff": 0.6305618597050253, |
| "ref_energy_diff": -1.1660252870910872 |
| }, |
| { |
| "structure_id": "0970", |
| "abs_deviation": 1.8424125835137966, |
| "predicted_energy_diff": -20.853581503101907, |
| "ref_energy_diff": -22.695994086615705 |
| }, |
| { |
| "structure_id": "1431", |
| "abs_deviation": 0.6644328951613365, |
| "predicted_energy_diff": -10.359230552296845, |
| "ref_energy_diff": -11.02366344745818 |
| }, |
| { |
| "structure_id": "1055", |
| "abs_deviation": 0.14408610897480226, |
| "predicted_energy_diff": -4.368892885099104, |
| "ref_energy_diff": -4.224806776124302 |
| }, |
| { |
| "structure_id": "0187", |
| "abs_deviation": 0.6936450587779626, |
| "predicted_energy_diff": -12.160835865739774, |
| "ref_energy_diff": -12.854480924517736 |
| }, |
| { |
| "structure_id": "1267", |
| "abs_deviation": 1.7069482599173698, |
| "predicted_energy_diff": -0.7206421253771718, |
| "ref_energy_diff": -2.4275903852945415 |
| }, |
| { |
| "structure_id": "0173", |
| "abs_deviation": 0.6379963336358214, |
| "predicted_energy_diff": -10.134029888116478, |
| "ref_energy_diff": -10.772026221752299 |
| }, |
| { |
| "structure_id": "0341", |
| "abs_deviation": 0.3595319422689633, |
| "predicted_energy_diff": -0.4504013283607323, |
| "ref_energy_diff": -0.8099332706296957 |
| }, |
| { |
| "structure_id": "0725", |
| "abs_deviation": 1.2164195534138507, |
| "predicted_energy_diff": -6.035377800033814, |
| "ref_energy_diff": -7.251797353447664 |
| }, |
| { |
| "structure_id": "0517", |
| "abs_deviation": 0.38065817842582816, |
| "predicted_energy_diff": -3.8734514239022984, |
| "ref_energy_diff": -3.49279324547647 |
| }, |
| { |
| "structure_id": "1438", |
| "abs_deviation": 1.4610229475932885, |
| "predicted_energy_diff": -10.539391083641137, |
| "ref_energy_diff": -9.078368136047848 |
| }, |
| { |
| "structure_id": "0348", |
| "abs_deviation": 0.5875568132856346, |
| "predicted_energy_diff": -1.058443121647721, |
| "ref_energy_diff": -1.6459999349333556 |
| }, |
| { |
| "structure_id": "1063", |
| "abs_deviation": 0.1145742827148013, |
| "predicted_energy_diff": -2.049326044041332, |
| "ref_energy_diff": -1.9347517613265308 |
| }, |
| { |
| "structure_id": "0383", |
| "abs_deviation": 0.21946641449779267, |
| "predicted_energy_diff": -5.630016604509154, |
| "ref_energy_diff": -5.849483019006947 |
| }, |
| { |
| "structure_id": "1251", |
| "abs_deviation": 0.5069457413870736, |
| "predicted_energy_diff": -12.723837526190689, |
| "ref_energy_diff": -13.230783267577763 |
| }, |
| { |
| "structure_id": "1635", |
| "abs_deviation": 0.39873758120024466, |
| "predicted_energy_diff": -2.634847770910284, |
| "ref_energy_diff": -3.0335853521105287 |
| }, |
| { |
| "structure_id": "1407", |
| "abs_deviation": 0.8125518097129096, |
| "predicted_energy_diff": -6.710979792574912, |
| "ref_energy_diff": -5.898427982862002 |
| }, |
| { |
| "structure_id": "0713", |
| "abs_deviation": 0.2447490331189571, |
| "predicted_energy_diff": -3.017688900016907, |
| "ref_energy_diff": -3.262437933135864 |
| }, |
| { |
| "structure_id": "0521", |
| "abs_deviation": 2.615531393371316, |
| "predicted_energy_diff": -1.2160835865739774, |
| "ref_energy_diff": -3.831614979945293 |
| }, |
| { |
| "structure_id": "0145", |
| "abs_deviation": 1.2417059170535751, |
| "predicted_energy_diff": -5.112055076894312, |
| "ref_energy_diff": -6.353760993947887 |
| }, |
| { |
| "structure_id": "1097", |
| "abs_deviation": 0.45790050784803615, |
| "predicted_energy_diff": -3.9860517559924813, |
| "ref_energy_diff": -4.443952263840518 |
| }, |
| { |
| "structure_id": "0377", |
| "abs_deviation": 0.8555064849195703, |
| "predicted_energy_diff": -5.675056737345227, |
| "ref_energy_diff": -4.819550252425658 |
| }, |
| { |
| "structure_id": "0519", |
| "abs_deviation": 1.3943915579930388, |
| "predicted_energy_diff": -1.891685579115076, |
| "ref_energy_diff": -3.2860771371081148 |
| }, |
| { |
| "structure_id": "0941", |
| "abs_deviation": 0.2812424794824984, |
| "predicted_energy_diff": -8.152264043329255, |
| "ref_energy_diff": -8.433506522811754 |
| }, |
| { |
| "structure_id": "0189", |
| "abs_deviation": 0.8179939768072597, |
| "predicted_energy_diff": -4.3463728186810675, |
| "ref_energy_diff": -3.5283788418738076 |
| }, |
| { |
| "structure_id": "0370", |
| "abs_deviation": 0.5184500099161055, |
| "predicted_energy_diff": -11.079872677674016, |
| "ref_energy_diff": -10.56142266775791 |
| }, |
| { |
| "structure_id": "0142", |
| "abs_deviation": 1.4280689517444907, |
| "predicted_energy_diff": -16.282008020240475, |
| "ref_energy_diff": -17.710076971984964 |
| }, |
| { |
| "structure_id": "1090", |
| "abs_deviation": 1.484111574104834, |
| "predicted_energy_diff": -11.214993076182235, |
| "ref_energy_diff": -12.699104650287069 |
| }, |
| { |
| "structure_id": "0526", |
| "abs_deviation": 2.98669707543417, |
| "predicted_energy_diff": -5.99033766719774, |
| "ref_energy_diff": -3.00364059176357 |
| }, |
| { |
| "structure_id": "0714", |
| "abs_deviation": 0.06303611179852518, |
| "predicted_energy_diff": -10.764591747821504, |
| "ref_energy_diff": -10.827627859620028 |
| }, |
| { |
| "structure_id": "1400", |
| "abs_deviation": 1.472437116336578, |
| "predicted_energy_diff": -1.6664849149347096, |
| "ref_energy_diff": -3.1389220312712878 |
| }, |
| { |
| "structure_id": "1632", |
| "abs_deviation": 0.5098802560504112, |
| "predicted_energy_diff": -0.5404815940328789, |
| "ref_energy_diff": -1.05036185008329 |
| }, |
| { |
| "structure_id": "1256", |
| "abs_deviation": 0.09874525966357449, |
| "predicted_energy_diff": -3.7383310253940785, |
| "ref_energy_diff": -3.837076285057653 |
| }, |
| { |
| "structure_id": "1064", |
| "abs_deviation": 0.23340012103044866, |
| "predicted_energy_diff": -6.6659396597388385, |
| "ref_energy_diff": -6.899339780769288 |
| }, |
| { |
| "structure_id": "1235", |
| "abs_deviation": 0.5683547031506136, |
| "predicted_energy_diff": -2.2069665089675885, |
| "ref_energy_diff": -1.6386118058169747 |
| }, |
| { |
| "structure_id": "1007", |
| "abs_deviation": 0.3624162080367092, |
| "predicted_energy_diff": -5.945297534361667, |
| "ref_energy_diff": -6.307713742398376 |
| }, |
| { |
| "structure_id": "1463", |
| "abs_deviation": 0.3070570426708375, |
| "predicted_energy_diff": -3.242889564197273, |
| "ref_energy_diff": -2.9358325215264354 |
| }, |
| { |
| "structure_id": "1651", |
| "abs_deviation": 0.15247688539172383, |
| "predicted_energy_diff": -0.4504013283607323, |
| "ref_energy_diff": -0.29792444296900855 |
| }, |
| { |
| "structure_id": "0545", |
| "abs_deviation": 0.13174655730319268, |
| "predicted_energy_diff": -3.6257306933038955, |
| "ref_energy_diff": -3.493984136000703 |
| }, |
| { |
| "structure_id": "1497", |
| "abs_deviation": 0.46812636198381286, |
| "predicted_energy_diff": -5.0895350104762755, |
| "ref_energy_diff": -4.621408648492463 |
| }, |
| { |
| "structure_id": "0313", |
| "abs_deviation": 0.2773596319909241, |
| "predicted_energy_diff": -5.472376139582898, |
| "ref_energy_diff": -5.749735771573822 |
| }, |
| { |
| "structure_id": "0121", |
| "abs_deviation": 0.4612542725991749, |
| "predicted_energy_diff": -0.765682258213245, |
| "ref_energy_diff": -1.2269365308124198 |
| }, |
| { |
| "structure_id": "1038", |
| "abs_deviation": 0.3472002865545523, |
| "predicted_energy_diff": -11.732954603797078, |
| "ref_energy_diff": -11.385754317242526 |
| }, |
| { |
| "structure_id": "0922", |
| "abs_deviation": 0.12667327365612494, |
| "predicted_energy_diff": -0.9008026567214646, |
| "ref_energy_diff": -0.7741293830653397 |
| }, |
| { |
| "structure_id": "0748", |
| "abs_deviation": 0.2925845724744318, |
| "predicted_energy_diff": -9.593548294083599, |
| "ref_energy_diff": -9.300963721609167 |
| }, |
| { |
| "structure_id": "0126", |
| "abs_deviation": 1.6359609220302838, |
| "predicted_energy_diff": -4.143692220918737, |
| "ref_energy_diff": -2.5077312988884537 |
| }, |
| { |
| "structure_id": "0314", |
| "abs_deviation": 0.28863694333468687, |
| "predicted_energy_diff": -3.13028923210709, |
| "ref_energy_diff": -3.4189261754417766 |
| }, |
| { |
| "structure_id": "0542", |
| "abs_deviation": 0.7423793161772559, |
| "predicted_energy_diff": -3.3329698298694193, |
| "ref_energy_diff": -2.5905905136921636 |
| }, |
| { |
| "structure_id": "1490", |
| "abs_deviation": 0.27566165391489966, |
| "predicted_energy_diff": -9.548508161247526, |
| "ref_energy_diff": -9.272846507332627 |
| }, |
| { |
| "structure_id": "0784", |
| "abs_deviation": 0.03582060646312987, |
| "predicted_energy_diff": -9.683628559755746, |
| "ref_energy_diff": -9.647807953292615 |
| }, |
| { |
| "structure_id": "1656", |
| "abs_deviation": 0.3391064630956456, |
| "predicted_energy_diff": -6.5308192612306195, |
| "ref_energy_diff": -6.869925724326265 |
| }, |
| { |
| "structure_id": "1000", |
| "abs_deviation": 0.06520298234782414, |
| "predicted_energy_diff": -3.0852490992710164, |
| "ref_energy_diff": -3.1504520816188406 |
| }, |
| { |
| "structure_id": "1232", |
| "abs_deviation": 1.0594783857612302, |
| "predicted_energy_diff": -5.539936338837008, |
| "ref_energy_diff": -4.480457953075778 |
| }, |
| { |
| "structure_id": "0119", |
| "abs_deviation": 0.30985717199086266, |
| "predicted_energy_diff": -7.836983113476743, |
| "ref_energy_diff": -7.52712594148588 |
| }, |
| { |
| "structure_id": "0925", |
| "abs_deviation": 0.5527485925974961, |
| "predicted_energy_diff": -3.3780099627054927, |
| "ref_energy_diff": -2.8252613701079965 |
| }, |
| { |
| "structure_id": "0589", |
| "abs_deviation": 0.3842606903047349, |
| "predicted_energy_diff": -2.8600484350906505, |
| "ref_energy_diff": -3.2443091253953855 |
| }, |
| { |
| "structure_id": "1669", |
| "abs_deviation": 1.48481975891826, |
| "predicted_energy_diff": -8.467544973181768, |
| "ref_energy_diff": -9.952364732100028 |
| }, |
| { |
| "structure_id": "0746", |
| "abs_deviation": 0.4929116660918754, |
| "predicted_energy_diff": -3.6032106268858586, |
| "ref_energy_diff": -3.1102989607939833 |
| }, |
| { |
| "structure_id": "0574", |
| "abs_deviation": 1.3475405864079797, |
| "predicted_energy_diff": -3.535650427631749, |
| "ref_energy_diff": -2.188109841223769 |
| }, |
| { |
| "structure_id": "0110", |
| "abs_deviation": 0.3320061618941847, |
| "predicted_energy_diff": -11.868075002305297, |
| "ref_energy_diff": -11.536068840411113 |
| }, |
| { |
| "structure_id": "0322", |
| "abs_deviation": 0.6447682111812421, |
| "predicted_energy_diff": -17.205330743379974, |
| "ref_energy_diff": -17.85009895456122 |
| }, |
| { |
| "structure_id": "1036", |
| "abs_deviation": 0.09791562185962659, |
| "predicted_energy_diff": -11.079872677674016, |
| "ref_energy_diff": -10.981957055814389 |
| }, |
| { |
| "structure_id": "1660", |
| "abs_deviation": 0.2365816949205481, |
| "predicted_energy_diff": -31.16777192256268, |
| "ref_energy_diff": -30.93119022764213 |
| }, |
| { |
| "structure_id": "1452", |
| "abs_deviation": 0.4878254339005168, |
| "predicted_energy_diff": -21.551703562061043, |
| "ref_energy_diff": -22.03952899596156 |
| }, |
| { |
| "structure_id": "0580", |
| "abs_deviation": 0.22604597158157286, |
| "predicted_energy_diff": -5.0444948776402025, |
| "ref_energy_diff": -5.270540849221775 |
| }, |
| { |
| "structure_id": "1499", |
| "abs_deviation": 0.0819288024010349, |
| "predicted_energy_diff": -6.283098530632216, |
| "ref_energy_diff": -6.365027333033251 |
| }, |
| { |
| "structure_id": "0779", |
| "abs_deviation": 1.768596989237406, |
| "predicted_energy_diff": -3.8734514239022984, |
| "ref_energy_diff": -5.642048413139705 |
| }, |
| { |
| "structure_id": "1009", |
| "abs_deviation": 0.4208378833035253, |
| "predicted_energy_diff": -5.675056737345227, |
| "ref_energy_diff": -6.095894620648753 |
| }, |
| { |
| "structure_id": "1455", |
| "abs_deviation": 1.0781899081126671, |
| "predicted_energy_diff": -25.76295598223389, |
| "ref_energy_diff": -26.841145890346557 |
| }, |
| { |
| "structure_id": "0587", |
| "abs_deviation": 0.668037138859646, |
| "predicted_energy_diff": -6.102937999287923, |
| "ref_energy_diff": -5.434900860428277 |
| }, |
| { |
| "structure_id": "1667", |
| "abs_deviation": 0.982638361434299, |
| "predicted_energy_diff": -8.512585106017841, |
| "ref_energy_diff": -9.49522346745214 |
| }, |
| { |
| "structure_id": "1031", |
| "abs_deviation": 0.11551961524960694, |
| "predicted_energy_diff": -11.079872677674016, |
| "ref_energy_diff": -11.195392292923623 |
| }, |
| { |
| "structure_id": "0117", |
| "abs_deviation": 0.7299453015719364, |
| "predicted_energy_diff": -1.3962441179182703, |
| "ref_energy_diff": -0.6662988163463339 |
| }, |
| { |
| "structure_id": "0573", |
| "abs_deviation": 0.8386206361712178, |
| "predicted_energy_diff": -6.778539991829022, |
| "ref_energy_diff": -7.6171606280002395 |
| }, |
| { |
| "structure_id": "1658", |
| "abs_deviation": 0.32509265112774177, |
| "predicted_energy_diff": -14.367802374707361, |
| "ref_energy_diff": -14.692895025835103 |
| }, |
| { |
| "structure_id": "0128", |
| "abs_deviation": 0.974820920932382, |
| "predicted_energy_diff": -0.9008026567214646, |
| "ref_energy_diff": -1.8756235776538468 |
| }, |
| { |
| "structure_id": "1268", |
| "abs_deviation": 1.3588699661776888, |
| "predicted_energy_diff": -7.476662050788157, |
| "ref_energy_diff": -6.117792084610468 |
| }, |
| { |
| "structure_id": "0188", |
| "abs_deviation": 0.8548699930921065, |
| "predicted_energy_diff": -4.999454744804129, |
| "ref_energy_diff": -5.854324737896236 |
| }, |
| { |
| "structure_id": "0518", |
| "abs_deviation": 0.04190972106736155, |
| "predicted_energy_diff": -7.2739814530258275, |
| "ref_energy_diff": -7.232071731958466 |
| }, |
| { |
| "structure_id": "0940", |
| "abs_deviation": 0.4764930678056916, |
| "predicted_energy_diff": -8.422504840345695, |
| "ref_energy_diff": -8.898997908151387 |
| }, |
| { |
| "structure_id": "1633", |
| "abs_deviation": 1.367921936947052, |
| "predicted_energy_diff": 0.4504013283607323, |
| "ref_energy_diff": -0.9175206085863197 |
| }, |
| { |
| "structure_id": "1401", |
| "abs_deviation": 1.0822651358821507, |
| "predicted_energy_diff": -1.9367257119511492, |
| "ref_energy_diff": -3.0189908478332996 |
| }, |
| { |
| "structure_id": "1065", |
| "abs_deviation": 0.391966822126765, |
| "predicted_energy_diff": -7.904543312730853, |
| "ref_energy_diff": -8.296510134857618 |
| }, |
| { |
| "structure_id": "0385", |
| "abs_deviation": 0.15444198299884473, |
| "predicted_energy_diff": -7.611782449296377, |
| "ref_energy_diff": -7.766224432295221 |
| }, |
| { |
| "structure_id": "1257", |
| "abs_deviation": 0.08457899439957531, |
| "predicted_energy_diff": -0.18016053134429294, |
| "ref_energy_diff": -0.09558153694471763 |
| }, |
| { |
| "structure_id": "0143", |
| "abs_deviation": 1.4272055163644979, |
| "predicted_energy_diff": -6.598379460484729, |
| "ref_energy_diff": -8.025584976849228 |
| }, |
| { |
| "structure_id": "1091", |
| "abs_deviation": 0.08126383769411025, |
| "predicted_energy_diff": -10.561911150059174, |
| "ref_energy_diff": -10.480647312365063 |
| }, |
| { |
| "structure_id": "0371", |
| "abs_deviation": 1.2190519933616553, |
| "predicted_energy_diff": -13.286839186641604, |
| "ref_energy_diff": -12.06778719327995 |
| }, |
| { |
| "structure_id": "0715", |
| "abs_deviation": 1.5291204876306084, |
| "predicted_energy_diff": -7.882023246312816, |
| "ref_energy_diff": -6.352902758682208 |
| }, |
| { |
| "structure_id": "0527", |
| "abs_deviation": 2.17673116269753, |
| "predicted_energy_diff": -11.890595068723334, |
| "ref_energy_diff": -14.067326231420864 |
| }, |
| { |
| "structure_id": "0947", |
| "abs_deviation": 0.7242436295239337, |
| "predicted_energy_diff": -7.093820921681535, |
| "ref_energy_diff": -7.8180645512054685 |
| }, |
| { |
| "structure_id": "0349", |
| "abs_deviation": 0.21621068248675415, |
| "predicted_energy_diff": -2.3420869074758084, |
| "ref_energy_diff": -2.5582975899625624 |
| }, |
| { |
| "structure_id": "0520", |
| "abs_deviation": 1.117192312126727, |
| "predicted_energy_diff": -1.6214447820986364, |
| "ref_energy_diff": -2.7386370942253637 |
| }, |
| { |
| "structure_id": "0712", |
| "abs_deviation": 1.2578756711888286, |
| "predicted_energy_diff": -6.485779128394546, |
| "ref_energy_diff": -7.743654799583374 |
| }, |
| { |
| "structure_id": "0376", |
| "abs_deviation": 0.36731790276064463, |
| "predicted_energy_diff": -7.746902847804597, |
| "ref_energy_diff": -7.379584945043952 |
| }, |
| { |
| "structure_id": "0978", |
| "abs_deviation": 0.05376505425543411, |
| "predicted_energy_diff": -12.633757260518543, |
| "ref_energy_diff": -12.687522314773977 |
| }, |
| { |
| "structure_id": "0144", |
| "abs_deviation": 1.417124643944329, |
| "predicted_energy_diff": -3.4455701619596026, |
| "ref_energy_diff": -4.862694805903931 |
| }, |
| { |
| "structure_id": "1250", |
| "abs_deviation": 3.526755582245312, |
| "predicted_energy_diff": -2.7249280365824307, |
| "ref_energy_diff": -6.251683618827743 |
| }, |
| { |
| "structure_id": "1062", |
| "abs_deviation": 0.23214007887273436, |
| "predicted_energy_diff": -7.3640617186979735, |
| "ref_energy_diff": -7.131921639825239 |
| }, |
| { |
| "structure_id": "1406", |
| "abs_deviation": 0.09493083518795953, |
| "predicted_energy_diff": -7.836983113476743, |
| "ref_energy_diff": -7.742052278288783 |
| }, |
| { |
| "structure_id": "1634", |
| "abs_deviation": 0.40459581826263663, |
| "predicted_energy_diff": -2.99516883359887, |
| "ref_energy_diff": -3.399764651861507 |
| }, |
| { |
| "structure_id": "0529", |
| "abs_deviation": 1.704423990182957, |
| "predicted_energy_diff": -3.355489896287456, |
| "ref_energy_diff": -5.0599138864704125 |
| }, |
| { |
| "structure_id": "0971", |
| "abs_deviation": 0.7567409641518867, |
| "predicted_energy_diff": -9.908829223936111, |
| "ref_energy_diff": -10.665570188088 |
| }, |
| { |
| "structure_id": "0985", |
| "abs_deviation": 0.2584269566876766, |
| "predicted_energy_diff": -3.6932908925580055, |
| "ref_energy_diff": -3.9517178492456817 |
| }, |
| { |
| "structure_id": "1259", |
| "abs_deviation": 1.9455675780348696, |
| "predicted_energy_diff": -39.32003596589193, |
| "ref_energy_diff": -37.374468387857064 |
| }, |
| { |
| "structure_id": "1292", |
| "abs_deviation": 0.47998889699190733, |
| "predicted_energy_diff": -7.251461386607791, |
| "ref_energy_diff": -7.731450283599698 |
| }, |
| { |
| "structure_id": "0172", |
| "abs_deviation": 2.933220003626008, |
| "predicted_energy_diff": -26.16831717775855, |
| "ref_energy_diff": -29.101537181384558 |
| }, |
| { |
| "structure_id": "0516", |
| "abs_deviation": 1.5045892323180536, |
| "predicted_energy_diff": -12.566197061264432, |
| "ref_energy_diff": -14.070786293582486 |
| }, |
| { |
| "structure_id": "0724", |
| "abs_deviation": 0.15122916446252344, |
| "predicted_energy_diff": -6.508299194812582, |
| "ref_energy_diff": -6.357070030350059 |
| }, |
| { |
| "structure_id": "1430", |
| "abs_deviation": 0.9962399960218886, |
| "predicted_energy_diff": -10.088989755280405, |
| "ref_energy_diff": -11.085229751302293 |
| }, |
| { |
| "structure_id": "1602", |
| "abs_deviation": 0.2885711354977388, |
| "predicted_energy_diff": -5.179615276148422, |
| "ref_energy_diff": -5.468186411646161 |
| }, |
| { |
| "structure_id": "1054", |
| "abs_deviation": 0.07056318534012078, |
| "predicted_energy_diff": -2.4997273724020643, |
| "ref_energy_diff": -2.429164187061944 |
| }, |
| { |
| "structure_id": "0186", |
| "abs_deviation": 1.018379512764855, |
| "predicted_energy_diff": -8.242344309001401, |
| "ref_energy_diff": -9.260723821766257 |
| }, |
| { |
| "structure_id": "1408", |
| "abs_deviation": 1.1121182674791361, |
| "predicted_energy_diff": -1.6890049813527463, |
| "ref_energy_diff": -0.5768867138736101 |
| }, |
| { |
| "structure_id": "0982", |
| "abs_deviation": 0.030058799392023577, |
| "predicted_energy_diff": -0.6981220589591351, |
| "ref_energy_diff": -0.7281808583511588 |
| }, |
| { |
| "structure_id": "0378", |
| "abs_deviation": 0.26729077416748526, |
| "predicted_energy_diff": -8.647705504526062, |
| "ref_energy_diff": -8.914996278693547 |
| }, |
| { |
| "structure_id": "0976", |
| "abs_deviation": 0.0402662903737616, |
| "predicted_energy_diff": -0.9683628559755746, |
| "ref_energy_diff": -0.928096565601813 |
| }, |
| { |
| "structure_id": "1098", |
| "abs_deviation": 0.06646968437170965, |
| "predicted_energy_diff": -6.756019925410985, |
| "ref_energy_diff": -6.689550241039275 |
| }, |
| { |
| "structure_id": "1053", |
| "abs_deviation": 0.3085537990287979, |
| "predicted_energy_diff": -2.6573678373283207, |
| "ref_energy_diff": -2.348814038299523 |
| }, |
| { |
| "structure_id": "1261", |
| "abs_deviation": 2.524963081142225, |
| "predicted_energy_diff": -41.887323537548106, |
| "ref_energy_diff": -39.36236045640588 |
| }, |
| { |
| "structure_id": "1605", |
| "abs_deviation": 0.8248153607463282, |
| "predicted_energy_diff": 0.18016053134429294, |
| "ref_energy_diff": -0.6446548294020353 |
| }, |
| { |
| "structure_id": "1437", |
| "abs_deviation": 1.649081405291114, |
| "predicted_energy_diff": -12.881477991116945, |
| "ref_energy_diff": -14.530559396408059 |
| }, |
| { |
| "structure_id": "0723", |
| "abs_deviation": 0.17701898368235486, |
| "predicted_energy_diff": -6.756019925410985, |
| "ref_energy_diff": -6.93303890909334 |
| }, |
| { |
| "structure_id": "0511", |
| "abs_deviation": 0.846780643353176, |
| "predicted_energy_diff": -6.3956988627224, |
| "ref_energy_diff": -7.242479506075576 |
| }, |
| { |
| "structure_id": "0949", |
| "abs_deviation": 0.30756601426730473, |
| "predicted_energy_diff": -7.026260722427424, |
| "ref_energy_diff": -7.333826736694729 |
| }, |
| { |
| "structure_id": "0175", |
| "abs_deviation": 0.5670647514323711, |
| "predicted_energy_diff": -13.759760581420373, |
| "ref_energy_diff": -14.326825332852744 |
| }, |
| { |
| "structure_id": "1295", |
| "abs_deviation": 1.0925680906294797, |
| "predicted_energy_diff": -2.1394063097134786, |
| "ref_energy_diff": -1.046838219083999 |
| }, |
| { |
| "structure_id": "0347", |
| "abs_deviation": 0.2377877523504801, |
| "predicted_energy_diff": -3.468090228377639, |
| "ref_energy_diff": -3.230302476027159 |
| }, |
| { |
| "structure_id": "0235", |
| "abs_deviation": 0.7200670229946313, |
| "predicted_energy_diff": -7.071300855263498, |
| "ref_energy_diff": -6.351233832268867 |
| }, |
| { |
| "structure_id": "0651", |
| "abs_deviation": 3.464603960062731, |
| "predicted_energy_diff": -21.799424292659445, |
| "ref_energy_diff": -18.334820332596713 |
| }, |
| { |
| "structure_id": "0463", |
| "abs_deviation": 2.2756244526090694, |
| "predicted_energy_diff": -19.412297252347564, |
| "ref_energy_diff": -17.136672799738495 |
| }, |
| { |
| "structure_id": "0497", |
| "abs_deviation": 0.41483509817249986, |
| "predicted_energy_diff": -8.9179463015425, |
| "ref_energy_diff": -8.50311120337 |
| }, |
| { |
| "structure_id": "1545", |
| "abs_deviation": 0.07921804190020394, |
| "predicted_energy_diff": -9.480947961993415, |
| "ref_energy_diff": -9.401729920093212 |
| }, |
| { |
| "structure_id": "1121", |
| "abs_deviation": 0.9939733724484822, |
| "predicted_energy_diff": -9.908829223936111, |
| "ref_energy_diff": -10.902802596384594 |
| }, |
| { |
| "structure_id": "1313", |
| "abs_deviation": 0.2306609522483711, |
| "predicted_energy_diff": -2.229486575385625, |
| "ref_energy_diff": -1.998825623137254 |
| }, |
| { |
| "structure_id": "0038", |
| "abs_deviation": 0.4474670650431744, |
| "predicted_energy_diff": -4.098652088082664, |
| "ref_energy_diff": -4.546119153125839 |
| }, |
| { |
| "structure_id": "0804", |
| "abs_deviation": 1.2427958715674388, |
| "predicted_energy_diff": -5.765137003017374, |
| "ref_energy_diff": -7.007932874584813 |
| }, |
| { |
| "structure_id": "1314", |
| "abs_deviation": 0.1375584519001953, |
| "predicted_energy_diff": -0.5855217268689521, |
| "ref_energy_diff": -0.7230801787691473 |
| }, |
| { |
| "structure_id": "1542", |
| "abs_deviation": 0.033099300345743404, |
| "predicted_energy_diff": -17.835892603085, |
| "ref_energy_diff": -17.802793302739257 |
| }, |
| { |
| "structure_id": "0464", |
| "abs_deviation": 3.1893973024126203, |
| "predicted_energy_diff": -12.7913977254448, |
| "ref_energy_diff": -9.602000423032178 |
| }, |
| { |
| "structure_id": "0232", |
| "abs_deviation": 0.015054253166882246, |
| "predicted_energy_diff": -0.4053611955246591, |
| "ref_energy_diff": -0.39030694235777685 |
| }, |
| { |
| "structure_id": "0000", |
| "abs_deviation": 0.7308585373303729, |
| "predicted_energy_diff": 0.07882023246312816, |
| "ref_energy_diff": -0.6520383048672447 |
| }, |
| { |
| "structure_id": "1119", |
| "abs_deviation": 0.7716821146961317, |
| "predicted_energy_diff": -11.800514803051188, |
| "ref_energy_diff": -12.57219691774732 |
| }, |
| { |
| "structure_id": "0803", |
| "abs_deviation": 0.668322969766909, |
| "predicted_energy_diff": -18.196213665773588, |
| "ref_energy_diff": -17.52789069600668 |
| }, |
| { |
| "structure_id": "0669", |
| "abs_deviation": 1.2936838526468326, |
| "predicted_energy_diff": -22.24982562102018, |
| "ref_energy_diff": -23.54350947366701 |
| }, |
| { |
| "structure_id": "1589", |
| "abs_deviation": 0.779113604608891, |
| "predicted_energy_diff": 0.6756019925410985, |
| "ref_energy_diff": -0.10351161206779252 |
| }, |
| { |
| "structure_id": "1574", |
| "abs_deviation": 0.8630198674149312, |
| "predicted_energy_diff": -0.878282590303428, |
| "ref_energy_diff": -0.015262722888496838 |
| }, |
| { |
| "structure_id": "0694", |
| "abs_deviation": 0.43929650989563473, |
| "predicted_energy_diff": -4.278812619426957, |
| "ref_energy_diff": -4.718109129322592 |
| }, |
| { |
| "structure_id": "1322", |
| "abs_deviation": 0.09125658195832353, |
| "predicted_energy_diff": -4.45897315077125, |
| "ref_energy_diff": -4.550229732729574 |
| }, |
| { |
| "structure_id": "1110", |
| "abs_deviation": 0.33692152228648475, |
| "predicted_energy_diff": -9.751188759009855, |
| "ref_energy_diff": -9.41426723672337 |
| }, |
| { |
| "structure_id": "0204", |
| "abs_deviation": 0.6403308912922085, |
| "predicted_energy_diff": -1.0359230552296843, |
| "ref_energy_diff": -0.3955921639374758 |
| }, |
| { |
| "structure_id": "0036", |
| "abs_deviation": 0.0458874857774914, |
| "predicted_energy_diff": -1.0359230552296843, |
| "ref_energy_diff": -1.0818105410071759 |
| }, |
| { |
| "structure_id": "1580", |
| "abs_deviation": 0.02157328101066326, |
| "predicted_energy_diff": -19.09701632249505, |
| "ref_energy_diff": -19.075443041484387 |
| }, |
| { |
| "structure_id": "0660", |
| "abs_deviation": 0.49521928897745476, |
| "predicted_energy_diff": -1.1935635201559407, |
| "ref_energy_diff": -1.6887828091333956 |
| }, |
| { |
| "structure_id": "0499", |
| "abs_deviation": 0.7220771256324219, |
| "predicted_energy_diff": -4.504013283607324, |
| "ref_energy_diff": -3.7819361579749016 |
| }, |
| { |
| "structure_id": "0009", |
| "abs_deviation": 0.8577286408439464, |
| "predicted_energy_diff": -0.045040132836073235, |
| "ref_energy_diff": -0.9027687736800196 |
| }, |
| { |
| "structure_id": "1587", |
| "abs_deviation": 1.4838345016248258, |
| "predicted_energy_diff": -11.214993076182235, |
| "ref_energy_diff": -12.69882757780706 |
| }, |
| { |
| "structure_id": "0031", |
| "abs_deviation": 0.07665252134005093, |
| "predicted_energy_diff": -11.079872677674016, |
| "ref_energy_diff": -11.003220156333965 |
| }, |
| { |
| "structure_id": "0203", |
| "abs_deviation": 1.3966231872036112, |
| "predicted_energy_diff": -11.079872677674016, |
| "ref_energy_diff": -12.476495864877627 |
| }, |
| { |
| "structure_id": "1117", |
| "abs_deviation": 0.06223501835154307, |
| "predicted_energy_diff": -3.6932908925580055, |
| "ref_energy_diff": -3.7555259109095482 |
| }, |
| { |
| "structure_id": "1325", |
| "abs_deviation": 1.592789366959802, |
| "predicted_energy_diff": -4.278812619426957, |
| "ref_energy_diff": -2.6860232524671552 |
| }, |
| { |
| "structure_id": "0693", |
| "abs_deviation": 1.0896468680554823, |
| "predicted_energy_diff": -8.9179463015425, |
| "ref_energy_diff": -10.007593169597984 |
| }, |
| { |
| "structure_id": "1573", |
| "abs_deviation": 1.0128325700093865, |
| "predicted_energy_diff": -8.039663711239072, |
| "ref_energy_diff": -9.052496281248459 |
| }, |
| { |
| "structure_id": "0832", |
| "abs_deviation": 0.3309356797570108, |
| "predicted_energy_diff": -9.998909489608257, |
| "ref_energy_diff": -10.329845169365269 |
| }, |
| { |
| "structure_id": "0658", |
| "abs_deviation": 0.8971037286937468, |
| "predicted_energy_diff": -3.6257306933038955, |
| "ref_energy_diff": -4.522834421997642 |
| }, |
| { |
| "structure_id": "0866", |
| "abs_deviation": 0.28377163582015, |
| "predicted_energy_diff": -4.819294213459836, |
| "ref_energy_diff": -5.103065849279986 |
| }, |
| { |
| "structure_id": "1188", |
| "abs_deviation": 1.5261526527888092, |
| "predicted_energy_diff": -11.350113474690454, |
| "ref_energy_diff": -9.823960821901647 |
| }, |
| { |
| "structure_id": "0268", |
| "abs_deviation": 0.19198118146790735, |
| "predicted_energy_diff": -2.1619263761315155, |
| "ref_energy_diff": -1.969945194663608 |
| }, |
| { |
| "structure_id": "1518", |
| "abs_deviation": 0.3956113019135388, |
| "predicted_energy_diff": -7.859503179894779, |
| "ref_energy_diff": -8.255114481808318 |
| }, |
| { |
| "structure_id": "0401", |
| "abs_deviation": 0.8345491442758719, |
| "predicted_energy_diff": -5.0895350104762755, |
| "ref_energy_diff": -4.254985866200403 |
| }, |
| { |
| "structure_id": "0633", |
| "abs_deviation": 0.7047832596287633, |
| "predicted_energy_diff": -2.1619263761315155, |
| "ref_energy_diff": -2.8667096357602784 |
| }, |
| { |
| "structure_id": "1385", |
| "abs_deviation": 0.007618324140333064, |
| "predicted_energy_diff": -4.098652088082664, |
| "ref_energy_diff": -4.106270412222997 |
| }, |
| { |
| "structure_id": "1371", |
| "abs_deviation": 0.24474181053522337, |
| "predicted_energy_diff": -1.824125379860966, |
| "ref_energy_diff": -1.5793835693257428 |
| }, |
| { |
| "structure_id": "0091", |
| "abs_deviation": 2.7596396244241115, |
| "predicted_energy_diff": -15.538845828445266, |
| "ref_energy_diff": -18.29848545286938 |
| }, |
| { |
| "structure_id": "1527", |
| "abs_deviation": 0.20124292481887854, |
| "predicted_energy_diff": -1.824125379860966, |
| "ref_energy_diff": -1.6228824550420875 |
| }, |
| { |
| "structure_id": "0895", |
| "abs_deviation": 2.023131943440332, |
| "predicted_energy_diff": -4.819294213459836, |
| "ref_energy_diff": -6.842426156900168 |
| }, |
| { |
| "structure_id": "0439", |
| "abs_deviation": 0.08308305430716899, |
| "predicted_energy_diff": -17.745812337412854, |
| "ref_energy_diff": -17.828895391720025 |
| }, |
| { |
| "structure_id": "1520", |
| "abs_deviation": 0.22600003268723598, |
| "predicted_energy_diff": -2.7924882358365406, |
| "ref_energy_diff": -3.0184882685237766 |
| }, |
| { |
| "structure_id": "0096", |
| "abs_deviation": 3.869663745017006, |
| "predicted_energy_diff": -4.684173814951617, |
| "ref_energy_diff": -8.553837559968622 |
| }, |
| { |
| "structure_id": "1144", |
| "abs_deviation": 0.6663673314776692, |
| "predicted_energy_diff": -10.179070020952551, |
| "ref_energy_diff": -9.512702689474882 |
| }, |
| { |
| "structure_id": "1376", |
| "abs_deviation": 0.22773708689430722, |
| "predicted_energy_diff": -5.269695541820568, |
| "ref_energy_diff": -5.497432628714876 |
| }, |
| { |
| "structure_id": "0062", |
| "abs_deviation": 1.1105815354809667, |
| "predicted_energy_diff": 0.0, |
| "ref_energy_diff": -1.1105815354809667 |
| }, |
| { |
| "structure_id": "0250", |
| "abs_deviation": 0.2322332803794939, |
| "predicted_energy_diff": 0.22520066418036616, |
| "ref_energy_diff": -0.007032616199127715 |
| }, |
| { |
| "structure_id": "1382", |
| "abs_deviation": 0.05694948997227255, |
| "predicted_energy_diff": -0.31528092985251266, |
| "ref_energy_diff": -0.3722304198247852 |
| }, |
| { |
| "structure_id": "0406", |
| "abs_deviation": 0.04788675223260237, |
| "predicted_energy_diff": -4.098652088082664, |
| "ref_energy_diff": -4.146538840315267 |
| }, |
| { |
| "structure_id": "1529", |
| "abs_deviation": 0.4927133314945266, |
| "predicted_energy_diff": -11.079872677674016, |
| "ref_energy_diff": -11.572586009168543 |
| }, |
| { |
| "structure_id": "0259", |
| "abs_deviation": 0.6003294051698399, |
| "predicted_energy_diff": -5.314735674656641, |
| "ref_energy_diff": -5.915065079826482 |
| }, |
| { |
| "structure_id": "0857", |
| "abs_deviation": 0.006107849009242165, |
| "predicted_energy_diff": 0.0, |
| "ref_energy_diff": -0.006107849009242165 |
| }, |
| { |
| "structure_id": "1340", |
| "abs_deviation": 0.002564658090096855, |
| "predicted_energy_diff": -1.8016053134429293, |
| "ref_energy_diff": -1.7990406553528326 |
| }, |
| { |
| "structure_id": "0292", |
| "abs_deviation": 0.10502046142122493, |
| "predicted_energy_diff": -0.27024079701643944, |
| "ref_energy_diff": -0.16522033559521448 |
| }, |
| { |
| "structure_id": "1516", |
| "abs_deviation": 0.6136113330431674, |
| "predicted_energy_diff": -7.2739814530258275, |
| "ref_energy_diff": -6.66037011998266 |
| }, |
| { |
| "structure_id": "0602", |
| "abs_deviation": 0.8328373343798418, |
| "predicted_energy_diff": 0.765682258213245, |
| "ref_energy_diff": -0.06715507616659679 |
| }, |
| { |
| "structure_id": "0430", |
| "abs_deviation": 1.6325921748978256, |
| "predicted_energy_diff": 0.945842789557538, |
| "ref_energy_diff": -0.6867493853402877 |
| }, |
| { |
| "structure_id": "0868", |
| "abs_deviation": 1.2239883342892173, |
| "predicted_energy_diff": -13.602120116494117, |
| "ref_energy_diff": -14.826108450783334 |
| }, |
| { |
| "structure_id": "1186", |
| "abs_deviation": 2.1040469741829955, |
| "predicted_energy_diff": -9.593548294083599, |
| "ref_energy_diff": -7.4895013199006035 |
| }, |
| { |
| "structure_id": "0266", |
| "abs_deviation": 13.39548919383305, |
| "predicted_energy_diff": -29.005845546431164, |
| "ref_energy_diff": -15.610356352598112 |
| }, |
| { |
| "structure_id": "0408", |
| "abs_deviation": 0.042952304619979266, |
| "predicted_energy_diff": -8.017143644821036, |
| "ref_energy_diff": -7.974191340201057 |
| }, |
| { |
| "structure_id": "0850", |
| "abs_deviation": 0.6765195394543294, |
| "predicted_energy_diff": -0.7206421253771718, |
| "ref_energy_diff": -0.04412258592284233 |
| }, |
| { |
| "structure_id": "1378", |
| "abs_deviation": 0.5589149024035226, |
| "predicted_energy_diff": -1.9817658447872224, |
| "ref_energy_diff": -2.540680747190745 |
| }, |
| { |
| "structure_id": "0261", |
| "abs_deviation": 8.790092340503294, |
| "predicted_energy_diff": 1.790345280233911, |
| "ref_energy_diff": -6.999747060269383 |
| }, |
| { |
| "structure_id": "1181", |
| "abs_deviation": 0.21574254874887072, |
| "predicted_energy_diff": -12.656277326936578, |
| "ref_energy_diff": -12.440534778187708 |
| }, |
| { |
| "structure_id": "0053", |
| "abs_deviation": 0.4494802993101165, |
| "predicted_energy_diff": -6.688459726156875, |
| "ref_energy_diff": -7.137940025466992 |
| }, |
| { |
| "structure_id": "0605", |
| "abs_deviation": 0.7181301583726933, |
| "predicted_energy_diff": -5.179615276148422, |
| "ref_energy_diff": -5.8977454345211155 |
| }, |
| { |
| "structure_id": "1511", |
| "abs_deviation": 0.1092000358609575, |
| "predicted_energy_diff": -3.6257306933038955, |
| "ref_energy_diff": -3.734930729164853 |
| }, |
| { |
| "structure_id": "1347", |
| "abs_deviation": 0.3622534212914405, |
| "predicted_energy_diff": -7.52170218362423, |
| "ref_energy_diff": -7.883955604915671 |
| }, |
| { |
| "structure_id": "0295", |
| "abs_deviation": 0.7049559993229437, |
| "predicted_energy_diff": -2.5672875716561743, |
| "ref_energy_diff": -1.8623315723332305 |
| }, |
| { |
| "structure_id": "1175", |
| "abs_deviation": 0.07544433078479593, |
| "predicted_energy_diff": -0.5855217268689521, |
| "ref_energy_diff": -0.5100773960841561 |
| }, |
| { |
| "structure_id": "1324", |
| "abs_deviation": 0.7208941264512296, |
| "predicted_energy_diff": -4.774254080623763, |
| "ref_energy_diff": -4.053359954172533 |
| }, |
| { |
| "structure_id": "1116", |
| "abs_deviation": 0.053949427962189093, |
| "predicted_energy_diff": -1.4863243835904167, |
| "ref_energy_diff": -1.5402738115526058 |
| }, |
| { |
| "structure_id": "1572", |
| "abs_deviation": 0.08294574486695562, |
| "predicted_energy_diff": -7.183901187353681, |
| "ref_energy_diff": -7.266846932220637 |
| }, |
| { |
| "structure_id": "0692", |
| "abs_deviation": 0.3210184149408496, |
| "predicted_energy_diff": -9.435907829157342, |
| "ref_energy_diff": -9.756926244098192 |
| }, |
| { |
| "structure_id": "0454", |
| "abs_deviation": 0.739623495317804, |
| "predicted_energy_diff": -12.025715467231553, |
| "ref_energy_diff": -11.28609197191375 |
| }, |
| { |
| "structure_id": "0666", |
| "abs_deviation": 0.7857666488311184, |
| "predicted_energy_diff": -19.727578182200077, |
| "ref_energy_diff": -18.94181153336896 |
| }, |
| { |
| "structure_id": "0030", |
| "abs_deviation": 0.11336365005341335, |
| "predicted_energy_diff": -10.179070020952551, |
| "ref_energy_diff": -10.065706370899138 |
| }, |
| { |
| "structure_id": "0833", |
| "abs_deviation": 0.9577041922092702, |
| "predicted_energy_diff": -8.377464707509622, |
| "ref_energy_diff": -7.419760515300352 |
| }, |
| { |
| "structure_id": "0659", |
| "abs_deviation": 1.3393567645909166, |
| "predicted_energy_diff": -6.215538331378107, |
| "ref_energy_diff": -4.8761815667871895 |
| }, |
| { |
| "structure_id": "0037", |
| "abs_deviation": 0.1640818363621597, |
| "predicted_energy_diff": -1.3061638522461239, |
| "ref_energy_diff": -1.4702456886082835 |
| }, |
| { |
| "structure_id": "0205", |
| "abs_deviation": 0.08841716433986947, |
| "predicted_energy_diff": -6.26057846421418, |
| "ref_energy_diff": -6.348995628554049 |
| }, |
| { |
| "structure_id": "0661", |
| "abs_deviation": 0.4483171460007446, |
| "predicted_energy_diff": -3.580690560467822, |
| "ref_energy_diff": -4.029007706468567 |
| }, |
| { |
| "structure_id": "1581", |
| "abs_deviation": 0.24125583047936053, |
| "predicted_energy_diff": -15.899166891133852, |
| "ref_energy_diff": -16.140422721613213 |
| }, |
| { |
| "structure_id": "0695", |
| "abs_deviation": 0.5318791932782941, |
| "predicted_energy_diff": -12.701317459772651, |
| "ref_energy_diff": -13.233196653050946 |
| }, |
| { |
| "structure_id": "1575", |
| "abs_deviation": 0.35163518044505954, |
| "predicted_energy_diff": -3.468090228377639, |
| "ref_energy_diff": -3.8197254088226984 |
| }, |
| { |
| "structure_id": "1323", |
| "abs_deviation": 0.5090824187309574, |
| "predicted_energy_diff": -2.1619263761315155, |
| "ref_energy_diff": -1.652843957400558 |
| }, |
| { |
| "structure_id": "0834", |
| "abs_deviation": 0.013487295915871831, |
| "predicted_energy_diff": 0.0, |
| "ref_energy_diff": -0.013487295915871831 |
| }, |
| { |
| "structure_id": "0008", |
| "abs_deviation": 1.0336007957310203, |
| "predicted_energy_diff": -2.0718461104593686, |
| "ref_energy_diff": -3.105446906190389 |
| }, |
| { |
| "structure_id": "0657", |
| "abs_deviation": 2.1736040416205857, |
| "predicted_energy_diff": -12.138315799321736, |
| "ref_energy_diff": -9.964711757701151 |
| }, |
| { |
| "structure_id": "0465", |
| "abs_deviation": 6.964367959551928, |
| "predicted_energy_diff": -18.151173532937513, |
| "ref_energy_diff": -11.186805573385586 |
| }, |
| { |
| "structure_id": "0001", |
| "abs_deviation": 0.5336810246032716, |
| "predicted_energy_diff": -0.20268059776232955, |
| "ref_energy_diff": -0.7363616223656012 |
| }, |
| { |
| "structure_id": "0233", |
| "abs_deviation": 2.0347245108911185, |
| "predicted_energy_diff": -0.27024079701643944, |
| "ref_energy_diff": -2.3049653079075583 |
| }, |
| { |
| "structure_id": "1315", |
| "abs_deviation": 1.1219834592132458, |
| "predicted_energy_diff": -28.915765280759018, |
| "ref_energy_diff": -30.037748739972262 |
| }, |
| { |
| "structure_id": "0491", |
| "abs_deviation": 0.3415587056532039, |
| "predicted_energy_diff": -11.057352611255979, |
| "ref_energy_diff": -10.715793905602775 |
| }, |
| { |
| "structure_id": "1543", |
| "abs_deviation": 0.32184179640773186, |
| "predicted_energy_diff": -10.134029888116478, |
| "ref_energy_diff": -9.812188091708746 |
| }, |
| { |
| "structure_id": "0802", |
| "abs_deviation": 1.749010030835615, |
| "predicted_energy_diff": -20.087899244888664, |
| "ref_energy_diff": -18.338889214053047 |
| }, |
| { |
| "structure_id": "1588", |
| "abs_deviation": 0.47636369813620605, |
| "predicted_energy_diff": -0.6080417932869887, |
| "ref_energy_diff": -1.0844054914231946 |
| }, |
| { |
| "structure_id": "0668", |
| "abs_deviation": 1.6114447921798987, |
| "predicted_energy_diff": -21.033742034446202, |
| "ref_energy_diff": -22.645186826626098 |
| }, |
| { |
| "structure_id": "1118", |
| "abs_deviation": 0.15632169682545027, |
| "predicted_energy_diff": -7.341541652279937, |
| "ref_energy_diff": -7.185219955454487 |
| }, |
| { |
| "structure_id": "1544", |
| "abs_deviation": 0.1837472652351708, |
| "predicted_energy_diff": -8.805345969452317, |
| "ref_energy_diff": -8.989093234687488 |
| }, |
| { |
| "structure_id": "1312", |
| "abs_deviation": 0.06243133509362944, |
| "predicted_energy_diff": -0.4954414611968056, |
| "ref_energy_diff": -0.5578727962904351 |
| }, |
| { |
| "structure_id": "1120", |
| "abs_deviation": 0.2936265494749844, |
| "predicted_energy_diff": -14.232681976199142, |
| "ref_energy_diff": -14.526308525674127 |
| }, |
| { |
| "structure_id": "0234", |
| "abs_deviation": 0.7801267420721955, |
| "predicted_energy_diff": -9.661108493337709, |
| "ref_energy_diff": -10.441235235409904 |
| }, |
| { |
| "structure_id": "0006", |
| "abs_deviation": 0.6198922583704021, |
| "predicted_energy_diff": -0.27024079701643944, |
| "ref_energy_diff": -0.8901330553868415 |
| }, |
| { |
| "structure_id": "0462", |
| "abs_deviation": 2.1633513565745073, |
| "predicted_energy_diff": -20.943661768774053, |
| "ref_energy_diff": -18.780310412199547 |
| }, |
| { |
| "structure_id": "0650", |
| "abs_deviation": 0.5963078715620146, |
| "predicted_energy_diff": -14.412842507543434, |
| "ref_energy_diff": -13.816534635981421 |
| }, |
| { |
| "structure_id": "0805", |
| "abs_deviation": 0.09732365993038161, |
| "predicted_energy_diff": -8.872906168706427, |
| "ref_energy_diff": -8.970229828636809 |
| }, |
| { |
| "structure_id": "0039", |
| "abs_deviation": 0.17676724544752517, |
| "predicted_energy_diff": -1.3061638522461239, |
| "ref_energy_diff": -1.482931097693649 |
| }, |
| { |
| "structure_id": "1379", |
| "abs_deviation": 0.8642432065031467, |
| "predicted_energy_diff": 0.0, |
| "ref_energy_diff": -0.8642432065031467 |
| }, |
| { |
| "structure_id": "0099", |
| "abs_deviation": 0.2729954463411314, |
| "predicted_energy_diff": -1.0359230552296843, |
| "ref_energy_diff": -0.762927608888553 |
| }, |
| { |
| "structure_id": "0409", |
| "abs_deviation": 1.4881736043332727, |
| "predicted_energy_diff": -15.24608496501079, |
| "ref_energy_diff": -13.757911360677518 |
| }, |
| { |
| "structure_id": "0851", |
| "abs_deviation": 0.009318100983000569, |
| "predicted_energy_diff": -5.269695541820568, |
| "ref_energy_diff": -5.260377440837568 |
| }, |
| { |
| "structure_id": "1510", |
| "abs_deviation": 0.4626275235890583, |
| "predicted_energy_diff": -4.053611955246591, |
| "ref_energy_diff": -4.516239478835649 |
| }, |
| { |
| "structure_id": "1174", |
| "abs_deviation": 0.6819556185864403, |
| "predicted_energy_diff": -3.648250759721932, |
| "ref_energy_diff": -4.330206378308373 |
| }, |
| { |
| "structure_id": "1346", |
| "abs_deviation": 0.5313964160899826, |
| "predicted_energy_diff": -6.12545806570596, |
| "ref_energy_diff": -6.656854481795943 |
| }, |
| { |
| "structure_id": "0294", |
| "abs_deviation": 0.9289108865608944, |
| "predicted_energy_diff": -6.170498198542033, |
| "ref_energy_diff": -5.241587311981139 |
| }, |
| { |
| "structure_id": "0052", |
| "abs_deviation": 0.17485892979671117, |
| "predicted_energy_diff": 0.0, |
| "ref_energy_diff": -0.17485892979671117 |
| }, |
| { |
| "structure_id": "0260", |
| "abs_deviation": 0.21323759216074384, |
| "predicted_energy_diff": -13.78228064783841, |
| "ref_energy_diff": -13.569043055677666 |
| }, |
| { |
| "structure_id": "0604", |
| "abs_deviation": 0.31466994987337027, |
| "predicted_energy_diff": -1.4863243835904167, |
| "ref_energy_diff": -1.1716544337170465 |
| }, |
| { |
| "structure_id": "0436", |
| "abs_deviation": 1.0439425936783022, |
| "predicted_energy_diff": -18.646614994134318, |
| "ref_energy_diff": -19.69055758781262 |
| }, |
| { |
| "structure_id": "0856", |
| "abs_deviation": 1.018690096868942, |
| "predicted_energy_diff": -6.485779128394546, |
| "ref_energy_diff": -5.467089031525604 |
| }, |
| { |
| "structure_id": "0258", |
| "abs_deviation": 0.7608000219815779, |
| "predicted_energy_diff": -1.9142056455331125, |
| "ref_energy_diff": -1.1534056235515346 |
| }, |
| { |
| "structure_id": "1528", |
| "abs_deviation": 0.6947871923736751, |
| "predicted_energy_diff": -7.161381120935644, |
| "ref_energy_diff": -7.856168313309319 |
| }, |
| { |
| "structure_id": "0431", |
| "abs_deviation": 0.40971486785700356, |
| "predicted_energy_diff": -1.8466454462790027, |
| "ref_energy_diff": -2.256360314136006 |
| }, |
| { |
| "structure_id": "0603", |
| "abs_deviation": 0.591895381003415, |
| "predicted_energy_diff": -0.3603210626885859, |
| "ref_energy_diff": -0.9522164436920009 |
| }, |
| { |
| "structure_id": "0267", |
| "abs_deviation": 2.5179912456966638, |
| "predicted_energy_diff": -4.143692220918737, |
| "ref_energy_diff": -1.6257009752220737 |
| }, |
| { |
| "structure_id": "1187", |
| "abs_deviation": 0.32810666702328806, |
| "predicted_energy_diff": -9.05306670005072, |
| "ref_energy_diff": -8.724960033027433 |
| }, |
| { |
| "structure_id": "0055", |
| "abs_deviation": 0.25221542511138695, |
| "predicted_energy_diff": -3.4230500955415657, |
| "ref_energy_diff": -3.6752655206529528 |
| }, |
| { |
| "structure_id": "0869", |
| "abs_deviation": 0.7319142180660949, |
| "predicted_energy_diff": -0.765682258213245, |
| "ref_energy_diff": -0.03376804014715003 |
| }, |
| { |
| "structure_id": "1341", |
| "abs_deviation": 0.1729034829950355, |
| "predicted_energy_diff": -0.7882023246312816, |
| "ref_energy_diff": -0.9611058076263171 |
| }, |
| { |
| "structure_id": "0293", |
| "abs_deviation": 0.6013931905695241, |
| "predicted_energy_diff": -2.477207305984028, |
| "ref_energy_diff": -1.8758141154145038 |
| }, |
| { |
| "structure_id": "1173", |
| "abs_deviation": 0.06982846932693966, |
| "predicted_energy_diff": -1.2160835865739774, |
| "ref_energy_diff": -1.1462551172470377 |
| }, |
| { |
| "structure_id": "1517", |
| "abs_deviation": 0.4985162117043366, |
| "predicted_energy_diff": -5.224655408984495, |
| "ref_energy_diff": -4.726139197280158 |
| }, |
| { |
| "structure_id": "0438", |
| "abs_deviation": 0.27891918687381967, |
| "predicted_energy_diff": -2.882568501508687, |
| "ref_energy_diff": -2.6036493146348674 |
| }, |
| { |
| "structure_id": "0860", |
| "abs_deviation": 0.6765557237666091, |
| "predicted_energy_diff": -4.3914129515171405, |
| "ref_energy_diff": -5.067968675283749 |
| }, |
| { |
| "structure_id": "1348", |
| "abs_deviation": 0.4253545361338348, |
| "predicted_energy_diff": -7.544222250042266, |
| "ref_energy_diff": -7.118867713908432 |
| }, |
| { |
| "structure_id": "0251", |
| "abs_deviation": 0.42831426524202604, |
| "predicted_energy_diff": -0.878282590303428, |
| "ref_energy_diff": -1.3065968555454541 |
| }, |
| { |
| "structure_id": "0407", |
| "abs_deviation": 0.5041542066916881, |
| "predicted_energy_diff": -7.206421253771717, |
| "ref_energy_diff": -7.710575460463406 |
| }, |
| { |
| "structure_id": "0635", |
| "abs_deviation": 1.3075331806981982, |
| "predicted_energy_diff": -8.33242457467355, |
| "ref_energy_diff": -7.02489139397535 |
| }, |
| { |
| "structure_id": "1521", |
| "abs_deviation": 0.0552060525807329, |
| "predicted_energy_diff": -4.931894545550019, |
| "ref_energy_diff": -4.987100598130752 |
| }, |
| { |
| "structure_id": "1377", |
| "abs_deviation": 0.06891294022702432, |
| "predicted_energy_diff": -1.53136451642649, |
| "ref_energy_diff": -1.4624515761994656 |
| }, |
| { |
| "structure_id": "0097", |
| "abs_deviation": 0.053562955092273316, |
| "predicted_energy_diff": -0.19142056455331125, |
| "ref_energy_diff": -0.13785760946103792 |
| }, |
| { |
| "structure_id": "1145", |
| "abs_deviation": 0.18027252484914633, |
| "predicted_energy_diff": -12.1157957329037, |
| "ref_energy_diff": -12.296068257752847 |
| }, |
| { |
| "structure_id": "1519", |
| "abs_deviation": 0.8923426386530302, |
| "predicted_energy_diff": -3.783371158230152, |
| "ref_energy_diff": -2.8910285195771217 |
| }, |
| { |
| "structure_id": "0269", |
| "abs_deviation": 0.37749194327687313, |
| "predicted_energy_diff": -12.217136031784865, |
| "ref_energy_diff": -11.839644088507992 |
| }, |
| { |
| "structure_id": "0867", |
| "abs_deviation": 0.3640283132733989, |
| "predicted_energy_diff": -6.891140323919205, |
| "ref_energy_diff": -7.255168637192604 |
| }, |
| { |
| "structure_id": "0090", |
| "abs_deviation": 0.735156102191468, |
| "predicted_energy_diff": -0.3603210626885859, |
| "ref_energy_diff": -1.0954771648800539 |
| }, |
| { |
| "structure_id": "1142", |
| "abs_deviation": 0.3687623947587238, |
| "predicted_energy_diff": -10.629471349313283, |
| "ref_energy_diff": -10.26070895455456 |
| }, |
| { |
| "structure_id": "1370", |
| "abs_deviation": 1.1609058038916928, |
| "predicted_energy_diff": -5.382295873910752, |
| "ref_energy_diff": -6.543201677802444 |
| }, |
| { |
| "structure_id": "1526", |
| "abs_deviation": 0.9665180120973199, |
| "predicted_energy_diff": -0.4053611955246591, |
| "ref_energy_diff": -1.371879207621979 |
| }, |
| { |
| "structure_id": "0632", |
| "abs_deviation": 0.5150590624746992, |
| "predicted_energy_diff": -9.818748958263965, |
| "ref_energy_diff": -9.303689895789265 |
| }, |
| { |
| "structure_id": "0400", |
| "abs_deviation": 0.055418836875813574, |
| "predicted_energy_diff": -5.202135342566459, |
| "ref_energy_diff": -5.146716505690645 |
| }, |
| { |
| "structure_id": "0064", |
| "abs_deviation": 1.2405649942129668, |
| "predicted_energy_diff": -2.1619263761315155, |
| "ref_energy_diff": -0.9213613819185483 |
| }, |
| { |
| "structure_id": "0858", |
| "abs_deviation": 0.007426013074796595, |
| "predicted_energy_diff": 0.0, |
| "ref_energy_diff": -0.007426013074796595 |
| }, |
| { |
| "structure_id": "0256", |
| "abs_deviation": 1.9252919301832394, |
| "predicted_energy_diff": -19.90773871354437, |
| "ref_energy_diff": -21.83303064372761 |
| }, |
| { |
| "structure_id": "1384", |
| "abs_deviation": 0.11342716113021094, |
| "predicted_energy_diff": -10.269150286624697, |
| "ref_energy_diff": -10.155723125494486 |
| }, |
| { |
| "structure_id": "1504", |
| "abs_deviation": 0.22001833870542775, |
| "predicted_energy_diff": -2.2069665089675885, |
| "ref_energy_diff": -1.9869481702621608 |
| }, |
| { |
| "structure_id": "1352", |
| "abs_deviation": 0.5291262135238165, |
| "predicted_energy_diff": -7.92706337914889, |
| "ref_energy_diff": -8.456189592672706 |
| }, |
| { |
| "structure_id": "0280", |
| "abs_deviation": 0.12376167653067632, |
| "predicted_energy_diff": -18.398894263535915, |
| "ref_energy_diff": -18.522655940066592 |
| }, |
| { |
| "structure_id": "1160", |
| "abs_deviation": 0.7843402731505891, |
| "predicted_energy_diff": -0.9008026567214646, |
| "ref_energy_diff": -1.6851429298720537 |
| }, |
| { |
| "structure_id": "0274", |
| "abs_deviation": 0.19283868793779035, |
| "predicted_energy_diff": -1.4412842507543435, |
| "ref_energy_diff": -1.6341229386921339 |
| }, |
| { |
| "structure_id": "1194", |
| "abs_deviation": 0.1765466252631959, |
| "predicted_energy_diff": -8.98550650079661, |
| "ref_energy_diff": -8.808959875533414 |
| }, |
| { |
| "structure_id": "0046", |
| "abs_deviation": 0.30569308155436314, |
| "predicted_energy_diff": -7.600522416087358, |
| "ref_energy_diff": -7.294829334532995 |
| }, |
| { |
| "structure_id": "0422", |
| "abs_deviation": 1.0144555875204189, |
| "predicted_energy_diff": -2.1619263761315155, |
| "ref_energy_diff": -3.176381963651934 |
| }, |
| { |
| "structure_id": "0610", |
| "abs_deviation": 0.14268534438894187, |
| "predicted_energy_diff": -1.7115250477707828, |
| "ref_energy_diff": -1.8542103921597248 |
| }, |
| { |
| "structure_id": "0079", |
| "abs_deviation": 0.45701739492910265, |
| "predicted_energy_diff": -9.05306670005072, |
| "ref_energy_diff": -9.510084094979822 |
| }, |
| { |
| "structure_id": "0845", |
| "abs_deviation": 1.050907640270998, |
| "predicted_energy_diff": -24.2315914658074, |
| "ref_energy_diff": -25.282499106078397 |
| }, |
| { |
| "structure_id": "1399", |
| "abs_deviation": 0.2805104546141509, |
| "predicted_energy_diff": -0.4504013283607323, |
| "ref_energy_diff": -0.16989087374658146 |
| }, |
| { |
| "structure_id": "0617", |
| "abs_deviation": 0.134368068910995, |
| "predicted_energy_diff": -0.18016053134429294, |
| "ref_energy_diff": -0.04579246243329793 |
| }, |
| { |
| "structure_id": "0425", |
| "abs_deviation": 0.8459185477988759, |
| "predicted_energy_diff": -7.79194298064067, |
| "ref_energy_diff": -8.637861528439545 |
| }, |
| { |
| "structure_id": "1193", |
| "abs_deviation": 1.4224416753626792, |
| "predicted_energy_diff": -4.143692220918737, |
| "ref_energy_diff": -2.7212505455560585 |
| }, |
| { |
| "structure_id": "0041", |
| "abs_deviation": 0.7616466392583959, |
| "predicted_energy_diff": -5.292215608238605, |
| "ref_energy_diff": -6.053862247497001 |
| }, |
| { |
| "structure_id": "1167", |
| "abs_deviation": 1.0109126444864345, |
| "predicted_energy_diff": -11.091132710883034, |
| "ref_energy_diff": -12.10204535536947 |
| }, |
| { |
| "structure_id": "0889", |
| "abs_deviation": 0.7415629727277805, |
| "predicted_energy_diff": -4.143692220918737, |
| "ref_energy_diff": -3.402129248190957 |
| }, |
| { |
| "structure_id": "1355", |
| "abs_deviation": 0.46989089979483295, |
| "predicted_energy_diff": -5.607496538091118, |
| "ref_energy_diff": -6.0773874378859505 |
| }, |
| { |
| "structure_id": "0287", |
| "abs_deviation": 2.4825762524075654, |
| "predicted_energy_diff": -14.198901876572087, |
| "ref_energy_diff": -11.716325624164522 |
| }, |
| { |
| "structure_id": "1503", |
| "abs_deviation": 0.15411475386446138, |
| "predicted_energy_diff": -5.337255741074678, |
| "ref_energy_diff": -5.491370494939139 |
| }, |
| { |
| "structure_id": "0842", |
| "abs_deviation": 3.3070784358299936, |
| "predicted_energy_diff": -21.078782167282274, |
| "ref_energy_diff": -24.385860603112267 |
| }, |
| { |
| "structure_id": "0628", |
| "abs_deviation": 0.6157408685510855, |
| "predicted_energy_diff": -13.78228064783841, |
| "ref_energy_diff": -14.398021516389495 |
| }, |
| { |
| "structure_id": "1158", |
| "abs_deviation": 0.9284949192578716, |
| "predicted_energy_diff": -7.983363545193981, |
| "ref_energy_diff": -7.054868625936109 |
| }, |
| { |
| "structure_id": "0077", |
| "abs_deviation": 0.5207550132182498, |
| "predicted_energy_diff": -7.611782449296377, |
| "ref_energy_diff": -8.132537462514627 |
| }, |
| { |
| "structure_id": "0245", |
| "abs_deviation": 0.46054779768790044, |
| "predicted_energy_diff": -18.32007403107279, |
| "ref_energy_diff": -17.859526233384887 |
| }, |
| { |
| "structure_id": "1397", |
| "abs_deviation": 0.5943974020641127, |
| "predicted_energy_diff": -0.945842789557538, |
| "ref_energy_diff": -0.35144538749342513 |
| }, |
| { |
| "structure_id": "0621", |
| "abs_deviation": 0.22978228314127938, |
| "predicted_energy_diff": -4.819294213459836, |
| "ref_energy_diff": -5.049076496601115 |
| }, |
| { |
| "structure_id": "0413", |
| "abs_deviation": 0.5200620229954723, |
| "predicted_energy_diff": -1.126003320901831, |
| "ref_energy_diff": -1.6460653438973032 |
| }, |
| { |
| "structure_id": "1535", |
| "abs_deviation": 0.7971655249538716, |
| "predicted_energy_diff": -8.839126069079372, |
| "ref_energy_diff": -8.041960544125502 |
| }, |
| { |
| "structure_id": "0083", |
| "abs_deviation": 0.2956266369566217, |
| "predicted_energy_diff": -2.3420869074758084, |
| "ref_energy_diff": -2.63771354443243 |
| }, |
| { |
| "structure_id": "1363", |
| "abs_deviation": 0.19743093552815927, |
| "predicted_energy_diff": -1.3962441179182703, |
| "ref_energy_diff": -1.5936750534464295 |
| }, |
| { |
| "structure_id": "0048", |
| "abs_deviation": 0.68560183946288, |
| "predicted_energy_diff": -12.363516463502103, |
| "ref_energy_diff": -11.677914624039223 |
| }, |
| { |
| "structure_id": "0874", |
| "abs_deviation": 3.3591058362894755, |
| "predicted_energy_diff": -10.809631880657577, |
| "ref_energy_diff": -7.450526044368101 |
| }, |
| { |
| "structure_id": "0880", |
| "abs_deviation": 1.2428218491940541, |
| "predicted_energy_diff": -3.6032106268858586, |
| "ref_energy_diff": -2.3603887776918047 |
| }, |
| { |
| "structure_id": "0084", |
| "abs_deviation": 0.1786006074965312, |
| "predicted_energy_diff": -2.4546872395659913, |
| "ref_energy_diff": -2.6332878470625225 |
| }, |
| { |
| "structure_id": "1156", |
| "abs_deviation": 0.4878449938203712, |
| "predicted_energy_diff": -2.8600484350906505, |
| "ref_energy_diff": -2.3722034412702793 |
| }, |
| { |
| "structure_id": "1532", |
| "abs_deviation": 0.3114735250215656, |
| "predicted_energy_diff": -9.818748958263965, |
| "ref_energy_diff": -9.5072754332424 |
| }, |
| { |
| "structure_id": "0414", |
| "abs_deviation": 0.17332124090603063, |
| "predicted_energy_diff": -16.484688618002803, |
| "ref_energy_diff": -16.658009858908834 |
| }, |
| { |
| "structure_id": "0626", |
| "abs_deviation": 0.2475956040668254, |
| "predicted_energy_diff": -0.5404815940328789, |
| "ref_energy_diff": -0.2928859899660534 |
| }, |
| { |
| "structure_id": "0242", |
| "abs_deviation": 0.025645291872962828, |
| "predicted_energy_diff": -3.400530029123529, |
| "ref_energy_diff": -3.3748847372505666 |
| }, |
| { |
| "structure_id": "1390", |
| "abs_deviation": 0.17859589853838206, |
| "predicted_energy_diff": -11.575314138870821, |
| "ref_energy_diff": -11.753910037409204 |
| }, |
| { |
| "structure_id": "0070", |
| "abs_deviation": 1.658198455237956, |
| "predicted_energy_diff": -3.1978494313612, |
| "ref_energy_diff": -4.856047886599156 |
| }, |
| { |
| "structure_id": "1169", |
| "abs_deviation": 0.9611641092346446, |
| "predicted_energy_diff": -9.548508161247526, |
| "ref_energy_diff": -10.50967227048217 |
| }, |
| { |
| "structure_id": "0289", |
| "abs_deviation": 1.887064445887824, |
| "predicted_energy_diff": -15.11096456650257, |
| "ref_energy_diff": -13.223900120614747 |
| }, |
| { |
| "structure_id": "0873", |
| "abs_deviation": 1.8366894927952404, |
| "predicted_energy_diff": -15.17852476575668, |
| "ref_energy_diff": -17.01521425855192 |
| }, |
| { |
| "structure_id": "0619", |
| "abs_deviation": 0.008800889800391575, |
| "predicted_energy_diff": -1.0809631880657578, |
| "ref_energy_diff": -1.0897640778661493 |
| }, |
| { |
| "structure_id": "1559", |
| "abs_deviation": 1.1535983866787312, |
| "predicted_energy_diff": -9.008026567214648, |
| "ref_energy_diff": -10.161624953893378 |
| }, |
| { |
| "structure_id": "0229", |
| "abs_deviation": 0.2469683295236733, |
| "predicted_energy_diff": -0.5855217268689521, |
| "ref_energy_diff": -0.33855339734527873 |
| }, |
| { |
| "structure_id": "0827", |
| "abs_deviation": 0.3291336431439416, |
| "predicted_energy_diff": -2.1394063097134786, |
| "ref_energy_diff": -1.810272666569537 |
| }, |
| { |
| "structure_id": "1102", |
| "abs_deviation": 0.18161148719071477, |
| "predicted_energy_diff": -16.462168551584767, |
| "ref_energy_diff": -16.643780038775482 |
| }, |
| { |
| "structure_id": "1330", |
| "abs_deviation": 0.3196237983012846, |
| "predicted_energy_diff": -8.827866035870354, |
| "ref_energy_diff": -9.147489834171639 |
| }, |
| { |
| "structure_id": "0686", |
| "abs_deviation": 0.20603502888180214, |
| "predicted_energy_diff": -5.202135342566459, |
| "ref_energy_diff": -5.408170371448261 |
| }, |
| { |
| "structure_id": "1566", |
| "abs_deviation": 0.21108766417104957, |
| "predicted_energy_diff": -21.799424292659445, |
| "ref_energy_diff": -22.010511956830495 |
| }, |
| { |
| "structure_id": "0672", |
| "abs_deviation": 0.042952982565655426, |
| "predicted_energy_diff": -6.485779128394546, |
| "ref_energy_diff": -6.528732110960202 |
| }, |
| { |
| "structure_id": "1592", |
| "abs_deviation": 0.018116970662997493, |
| "predicted_energy_diff": -2.297046774639735, |
| "ref_energy_diff": -2.3151637453027325 |
| }, |
| { |
| "structure_id": "0440", |
| "abs_deviation": 0.19309260069952588, |
| "predicted_energy_diff": -5.720096870181301, |
| "ref_energy_diff": -5.913189470880827 |
| }, |
| { |
| "structure_id": "0818", |
| "abs_deviation": 1.5102661904315235, |
| "predicted_energy_diff": -3.3104497634513828, |
| "ref_energy_diff": -4.820715953882907 |
| }, |
| { |
| "structure_id": "0024", |
| "abs_deviation": 0.91753605678788, |
| "predicted_energy_diff": -3.535650427631749, |
| "ref_energy_diff": -2.6181143708438688 |
| }, |
| { |
| "structure_id": "0478", |
| "abs_deviation": 0.6842179736440686, |
| "predicted_energy_diff": -7.544222250042266, |
| "ref_energy_diff": -8.228440223686336 |
| }, |
| { |
| "structure_id": "0820", |
| "abs_deviation": 1.7609328553152712, |
| "predicted_energy_diff": -5.1345751433123485, |
| "ref_energy_diff": -6.89550799862762 |
| }, |
| { |
| "structure_id": "1308", |
| "abs_deviation": 0.8748643183206893, |
| "predicted_energy_diff": -3.1528092985251264, |
| "ref_energy_diff": -2.2779449802044374 |
| }, |
| { |
| "structure_id": "0023", |
| "abs_deviation": 0.33315605767845574, |
| "predicted_energy_diff": -2.2745267082216984, |
| "ref_energy_diff": -2.607682765900154 |
| }, |
| { |
| "structure_id": "1595", |
| "abs_deviation": 1.3611985510999505, |
| "predicted_energy_diff": 0.5404815940328789, |
| "ref_energy_diff": -0.8207169570670717 |
| }, |
| { |
| "structure_id": "0447", |
| "abs_deviation": 1.6779065679893683, |
| "predicted_energy_diff": 1.6101847488896182, |
| "ref_energy_diff": -0.06772181909975027 |
| }, |
| { |
| "structure_id": "0675", |
| "abs_deviation": 1.2100723612248234, |
| "predicted_energy_diff": -15.809086625461706, |
| "ref_energy_diff": -14.599014264236882 |
| }, |
| { |
| "structure_id": "1561", |
| "abs_deviation": 0.3170572768882772, |
| "predicted_energy_diff": -0.4954414611968056, |
| "ref_energy_diff": -0.8124987380850828 |
| }, |
| { |
| "structure_id": "1337", |
| "abs_deviation": 1.1511337237302053, |
| "predicted_energy_diff": -32.40637557555469, |
| "ref_energy_diff": -33.557509299284895 |
| }, |
| { |
| "structure_id": "0816", |
| "abs_deviation": 0.15575131942477183, |
| "predicted_energy_diff": -8.602665371689987, |
| "ref_energy_diff": -8.75841669111476 |
| }, |
| { |
| "structure_id": "0688", |
| "abs_deviation": 1.1023834877108962, |
| "predicted_energy_diff": -7.161381120935644, |
| "ref_energy_diff": -6.058997633224748 |
| }, |
| { |
| "structure_id": "1568", |
| "abs_deviation": 0.310511704128107, |
| "predicted_energy_diff": -2.589807638074211, |
| "ref_energy_diff": -2.279295933946104 |
| }, |
| { |
| "structure_id": "0471", |
| "abs_deviation": 3.1628877265320834, |
| "predicted_energy_diff": -10.44931081796899, |
| "ref_energy_diff": -7.286423091436907 |
| }, |
| { |
| "structure_id": "0643", |
| "abs_deviation": 1.628192529023011, |
| "predicted_energy_diff": -18.736695259806467, |
| "ref_energy_diff": -20.364887788829478 |
| }, |
| { |
| "structure_id": "0227", |
| "abs_deviation": 0.5094792307967708, |
| "predicted_energy_diff": -1.4863243835904167, |
| "ref_energy_diff": -1.9958036143871876 |
| }, |
| { |
| "structure_id": "0829", |
| "abs_deviation": 2.76347605327474, |
| "predicted_energy_diff": -18.466454462790026, |
| "ref_energy_diff": -21.229930516064766 |
| }, |
| { |
| "structure_id": "0015", |
| "abs_deviation": 0.5526800105189204, |
| "predicted_energy_diff": -1.2836437858280871, |
| "ref_energy_diff": -1.8363237963470076 |
| }, |
| { |
| "structure_id": "1301", |
| "abs_deviation": 0.00224015235770737, |
| "predicted_energy_diff": -2.99516883359887, |
| "ref_energy_diff": -2.9974089859565773 |
| }, |
| { |
| "structure_id": "1133", |
| "abs_deviation": 0.4237214480128573, |
| "predicted_energy_diff": -15.673966226953485, |
| "ref_energy_diff": -16.097687674966345 |
| }, |
| { |
| "structure_id": "1557", |
| "abs_deviation": 2.167968477245919, |
| "predicted_energy_diff": -13.602120116494117, |
| "ref_energy_diff": -11.434151639248197 |
| }, |
| { |
| "structure_id": "1339", |
| "abs_deviation": 1.6739258850129557, |
| "predicted_energy_diff": -5.855217268689521, |
| "ref_energy_diff": -7.529143153702476 |
| }, |
| { |
| "structure_id": "0811", |
| "abs_deviation": 0.161156257561432, |
| "predicted_energy_diff": -5.0895350104762755, |
| "ref_energy_diff": -5.250691268037707 |
| }, |
| { |
| "structure_id": "0482", |
| "abs_deviation": 1.775620072208228, |
| "predicted_energy_diff": -8.242344309001401, |
| "ref_energy_diff": -10.01796438120963 |
| }, |
| { |
| "structure_id": "1550", |
| "abs_deviation": 0.026568679974864513, |
| "predicted_energy_diff": -18.5114945956261, |
| "ref_energy_diff": -18.484925915651235 |
| }, |
| { |
| "structure_id": "1134", |
| "abs_deviation": 0.46087021750619445, |
| "predicted_energy_diff": -15.04340436724846, |
| "ref_energy_diff": -14.582534149742266 |
| }, |
| { |
| "structure_id": "1306", |
| "abs_deviation": 0.10845104771124038, |
| "predicted_energy_diff": -14.412842507543434, |
| "ref_energy_diff": -14.304391459832194 |
| }, |
| { |
| "structure_id": "0012", |
| "abs_deviation": 0.3149219855116676, |
| "predicted_energy_diff": -1.058443121647721, |
| "ref_energy_diff": -0.7435211361360534 |
| }, |
| { |
| "structure_id": "0220", |
| "abs_deviation": 0.29182288721009736, |
| "predicted_energy_diff": -19.006936056822905, |
| "ref_energy_diff": -19.298758944033004 |
| }, |
| { |
| "structure_id": "0644", |
| "abs_deviation": 0.9352816328528772, |
| "predicted_energy_diff": -11.710434537379042, |
| "ref_energy_diff": -12.645716170231918 |
| }, |
| { |
| "structure_id": "0627", |
| "abs_deviation": 3.0503352520709925, |
| "predicted_energy_diff": -11.98067533439548, |
| "ref_energy_diff": -15.031010586466474 |
| }, |
| { |
| "structure_id": "0415", |
| "abs_deviation": 0.27572819280228983, |
| "predicted_energy_diff": -1.5538845828445267, |
| "ref_energy_diff": -1.2781563900422368 |
| }, |
| { |
| "structure_id": "0071", |
| "abs_deviation": 1.4649625608916161, |
| "predicted_energy_diff": -6.485779128394546, |
| "ref_energy_diff": -7.950741689286162 |
| }, |
| { |
| "structure_id": "0243", |
| "abs_deviation": 0.5638847641415327, |
| "predicted_energy_diff": -15.223564898592754, |
| "ref_energy_diff": -15.787449662734286 |
| }, |
| { |
| "structure_id": "1391", |
| "abs_deviation": 0.5617501852328918, |
| "predicted_energy_diff": -1.6664849149347096, |
| "ref_energy_diff": -2.2282351001676015 |
| }, |
| { |
| "structure_id": "0085", |
| "abs_deviation": 0.5931983203604523, |
| "predicted_energy_diff": -8.107223910493182, |
| "ref_energy_diff": -7.51402559013273 |
| }, |
| { |
| "structure_id": "1157", |
| "abs_deviation": 1.269492936508488, |
| "predicted_energy_diff": -3.400530029123529, |
| "ref_energy_diff": -2.131037092615041 |
| }, |
| { |
| "structure_id": "1365", |
| "abs_deviation": 0.07883985815570993, |
| "predicted_energy_diff": -2.634847770910284, |
| "ref_energy_diff": -2.5560079127545743 |
| }, |
| { |
| "structure_id": "1533", |
| "abs_deviation": 0.10419358393253626, |
| "predicted_energy_diff": -15.088444500084533, |
| "ref_energy_diff": -15.19263808401707 |
| }, |
| { |
| "structure_id": "0872", |
| "abs_deviation": 8.087709878777408, |
| "predicted_energy_diff": -2.5222474388201013, |
| "ref_energy_diff": -10.609957317597509 |
| }, |
| { |
| "structure_id": "0618", |
| "abs_deviation": 0.3021271655916184, |
| "predicted_energy_diff": -0.9683628559755746, |
| "ref_energy_diff": -0.6662356903839561 |
| }, |
| { |
| "structure_id": "0288", |
| "abs_deviation": 0.14404456770877858, |
| "predicted_energy_diff": -25.10987405611083, |
| "ref_energy_diff": -24.96582948840205 |
| }, |
| { |
| "structure_id": "0886", |
| "abs_deviation": 0.4619293078321509, |
| "predicted_energy_diff": -4.86433434629591, |
| "ref_energy_diff": -5.32626365412806 |
| }, |
| { |
| "structure_id": "1168", |
| "abs_deviation": 2.3009422085480775, |
| "predicted_energy_diff": -8.287384441837474, |
| "ref_energy_diff": -10.588326650385552 |
| }, |
| { |
| "structure_id": "1534", |
| "abs_deviation": 0.546616565735007, |
| "predicted_energy_diff": -10.933492245956778, |
| "ref_energy_diff": -10.38687568022177 |
| }, |
| { |
| "structure_id": "1362", |
| "abs_deviation": 0.021112528961076706, |
| "predicted_energy_diff": -3.6032106268858586, |
| "ref_energy_diff": -3.6243231558469353 |
| }, |
| { |
| "structure_id": "0082", |
| "abs_deviation": 0.10854060579481344, |
| "predicted_energy_diff": -4.143692220918737, |
| "ref_energy_diff": -4.252232826713551 |
| }, |
| { |
| "structure_id": "1150", |
| "abs_deviation": 0.7389865538196532, |
| "predicted_energy_diff": -5.630016604509154, |
| "ref_energy_diff": -4.891030050689501 |
| }, |
| { |
| "structure_id": "0244", |
| "abs_deviation": 0.3511346881612245, |
| "predicted_energy_diff": -6.283098530632216, |
| "ref_energy_diff": -6.634233218793441 |
| }, |
| { |
| "structure_id": "1396", |
| "abs_deviation": 0.8095677909210562, |
| "predicted_energy_diff": -1.5538845828445267, |
| "ref_energy_diff": -0.7443167919234703 |
| }, |
| { |
| "structure_id": "0412", |
| "abs_deviation": 2.339789082964842, |
| "predicted_energy_diff": -2.3420869074758084, |
| "ref_energy_diff": -4.68187599044065 |
| }, |
| { |
| "structure_id": "0620", |
| "abs_deviation": 0.6165563818296119, |
| "predicted_energy_diff": -1.5764046492625632, |
| "ref_energy_diff": -2.192961031092175 |
| }, |
| { |
| "structure_id": "0881", |
| "abs_deviation": 1.5336326435443102, |
| "predicted_energy_diff": -5.855217268689521, |
| "ref_energy_diff": -4.32158462514521 |
| }, |
| { |
| "structure_id": "0875", |
| "abs_deviation": 4.89289487185919, |
| "predicted_energy_diff": -3.7383310253940785, |
| "ref_energy_diff": -8.63122589725327 |
| }, |
| { |
| "structure_id": "0049", |
| "abs_deviation": 0.4192631777064309, |
| "predicted_energy_diff": -6.958700523173315, |
| "ref_energy_diff": -6.539437345466884 |
| }, |
| { |
| "structure_id": "1354", |
| "abs_deviation": 0.45270356203540735, |
| "predicted_energy_diff": -9.345827563485196, |
| "ref_energy_diff": -8.893124001449788 |
| }, |
| { |
| "structure_id": "0888", |
| "abs_deviation": 0.16395734629078182, |
| "predicted_energy_diff": -2.815008302254577, |
| "ref_energy_diff": -2.6510509559637954 |
| }, |
| { |
| "structure_id": "1166", |
| "abs_deviation": 3.2815696255543476, |
| "predicted_energy_diff": -14.457882640379509, |
| "ref_energy_diff": -17.739452265933856 |
| }, |
| { |
| "structure_id": "1502", |
| "abs_deviation": 0.04452677736987355, |
| "predicted_energy_diff": -1.8691655126970392, |
| "ref_energy_diff": -1.8246387353271658 |
| }, |
| { |
| "structure_id": "0424", |
| "abs_deviation": 1.1255718695955752, |
| "predicted_energy_diff": -2.2069665089675885, |
| "ref_energy_diff": -3.332538378563164 |
| }, |
| { |
| "structure_id": "0616", |
| "abs_deviation": 0.518294540302866, |
| "predicted_energy_diff": -0.7206421253771718, |
| "ref_energy_diff": -1.2389366656800378 |
| }, |
| { |
| "structure_id": "0272", |
| "abs_deviation": 3.0728535819715743, |
| "predicted_energy_diff": -18.24125379860966, |
| "ref_energy_diff": -15.168400216638085 |
| }, |
| { |
| "structure_id": "1192", |
| "abs_deviation": 0.5873320283201923, |
| "predicted_energy_diff": -18.624094927716282, |
| "ref_energy_diff": -18.03676289939609 |
| }, |
| { |
| "structure_id": "0040", |
| "abs_deviation": 0.45119011672875414, |
| "predicted_energy_diff": -6.801060058247058, |
| "ref_energy_diff": -7.252250174975813 |
| }, |
| { |
| "structure_id": "1159", |
| "abs_deviation": 0.8233956934225779, |
| "predicted_energy_diff": -9.931349290354149, |
| "ref_energy_diff": -10.754744983776726 |
| }, |
| { |
| "structure_id": "0843", |
| "abs_deviation": 1.5430288667554293, |
| "predicted_energy_diff": -25.04231385685672, |
| "ref_energy_diff": -26.585342723612147 |
| }, |
| { |
| "structure_id": "0629", |
| "abs_deviation": 0.4235281430576506, |
| "predicted_energy_diff": -4.706693881369653, |
| "ref_energy_diff": -5.130222024427304 |
| }, |
| { |
| "structure_id": "0047", |
| "abs_deviation": 0.2549969388409745, |
| "predicted_energy_diff": -12.104535699694681, |
| "ref_energy_diff": -11.849538760853708 |
| }, |
| { |
| "structure_id": "0275", |
| "abs_deviation": 0.18407469961569903, |
| "predicted_energy_diff": -7.341541652279937, |
| "ref_energy_diff": -7.1574669526642385 |
| }, |
| { |
| "structure_id": "0611", |
| "abs_deviation": 1.2839882781221743, |
| "predicted_energy_diff": 0.4954414611968056, |
| "ref_energy_diff": -0.7885468169253689 |
| }, |
| { |
| "structure_id": "0423", |
| "abs_deviation": 0.003073272299040213, |
| "predicted_energy_diff": -5.269695541820568, |
| "ref_energy_diff": -5.266622269521529 |
| }, |
| { |
| "structure_id": "1505", |
| "abs_deviation": 0.3170699164517581, |
| "predicted_energy_diff": -11.530274006034748, |
| "ref_energy_diff": -11.21320408958299 |
| }, |
| { |
| "structure_id": "1353", |
| "abs_deviation": 0.5351523382833364, |
| "predicted_energy_diff": -8.309904508255512, |
| "ref_energy_diff": -8.845056846538847 |
| }, |
| { |
| "structure_id": "0281", |
| "abs_deviation": 3.110160768224869, |
| "predicted_energy_diff": -17.565651806068562, |
| "ref_energy_diff": -14.455491037843693 |
| }, |
| { |
| "structure_id": "1398", |
| "abs_deviation": 0.5615566888320678, |
| "predicted_energy_diff": -1.2836437858280871, |
| "ref_energy_diff": -0.7220870969960195 |
| }, |
| { |
| "structure_id": "0844", |
| "abs_deviation": 1.5267976609260643, |
| "predicted_energy_diff": -21.529183495643007, |
| "ref_energy_diff": -23.05598115656907 |
| }, |
| { |
| "structure_id": "0078", |
| "abs_deviation": 0.47788546830703343, |
| "predicted_energy_diff": -6.328138663468289, |
| "ref_energy_diff": -6.806024131775323 |
| }, |
| { |
| "structure_id": "0448", |
| "abs_deviation": 1.135643290646799, |
| "predicted_energy_diff": -3.501870328004694, |
| "ref_energy_diff": -4.637513618651493 |
| }, |
| { |
| "structure_id": "0810", |
| "abs_deviation": 1.6095956314630457, |
| "predicted_energy_diff": -19.187096588167197, |
| "ref_energy_diff": -17.577500956704153 |
| }, |
| { |
| "structure_id": "1338", |
| "abs_deviation": 0.03581776078594444, |
| "predicted_energy_diff": -8.692745637362135, |
| "ref_energy_diff": -8.72856339814808 |
| }, |
| { |
| "structure_id": "0221", |
| "abs_deviation": 0.14217316272263428, |
| "predicted_energy_diff": -2.004285911205259, |
| "ref_energy_diff": -2.1464590739278933 |
| }, |
| { |
| "structure_id": "0013", |
| "abs_deviation": 0.517179553666317, |
| "predicted_energy_diff": -11.732954603797078, |
| "ref_energy_diff": -11.21577505013076 |
| }, |
| { |
| "structure_id": "0645", |
| "abs_deviation": 1.236715951134781, |
| "predicted_energy_diff": -16.079327422478144, |
| "ref_energy_diff": -17.316043373612924 |
| }, |
| { |
| "structure_id": "1551", |
| "abs_deviation": 0.35102436879879667, |
| "predicted_energy_diff": -6.485779128394546, |
| "ref_energy_diff": -6.134754759595749 |
| }, |
| { |
| "structure_id": "1307", |
| "abs_deviation": 0.3113240072948463, |
| "predicted_energy_diff": -3.535650427631749, |
| "ref_energy_diff": -3.2243264203369026 |
| }, |
| { |
| "structure_id": "1135", |
| "abs_deviation": 0.023850032745151295, |
| "predicted_energy_diff": -16.394608352330657, |
| "ref_energy_diff": -16.41845838507581 |
| }, |
| { |
| "structure_id": "1569", |
| "abs_deviation": 0.572815344169562, |
| "predicted_energy_diff": -1.8016053134429293, |
| "ref_energy_diff": -2.3744206576124913 |
| }, |
| { |
| "structure_id": "0689", |
| "abs_deviation": 0.7826244300608476, |
| "predicted_energy_diff": -5.404815940328788, |
| "ref_energy_diff": -6.187440370389636 |
| }, |
| { |
| "structure_id": "0219", |
| "abs_deviation": 1.3366500604804286, |
| "predicted_energy_diff": -6.440738995558473, |
| "ref_energy_diff": -7.777389056038901 |
| }, |
| { |
| "structure_id": "0817", |
| "abs_deviation": 1.6106598481187313, |
| "predicted_energy_diff": -9.998909489608257, |
| "ref_energy_diff": -11.60956933772699 |
| }, |
| { |
| "structure_id": "1132", |
| "abs_deviation": 0.010492408684178419, |
| "predicted_energy_diff": -9.548508161247526, |
| "ref_energy_diff": -9.559000569931705 |
| }, |
| { |
| "structure_id": "1300", |
| "abs_deviation": 0.14484371712702898, |
| "predicted_energy_diff": -12.25091613141192, |
| "ref_energy_diff": -12.39575984853895 |
| }, |
| { |
| "structure_id": "0484", |
| "abs_deviation": 0.1838377040776451, |
| "predicted_energy_diff": -11.98067533439548, |
| "ref_energy_diff": -12.164513038473126 |
| }, |
| { |
| "structure_id": "1556", |
| "abs_deviation": 0.5846214385012668, |
| "predicted_energy_diff": -18.33133406428181, |
| "ref_energy_diff": -17.74671262578054 |
| }, |
| { |
| "structure_id": "0642", |
| "abs_deviation": 0.639371699336342, |
| "predicted_energy_diff": -15.989247156805998, |
| "ref_energy_diff": -16.62861885614234 |
| }, |
| { |
| "structure_id": "0014", |
| "abs_deviation": 0.45774321186709854, |
| "predicted_energy_diff": -9.12062689930483, |
| "ref_energy_diff": -9.578370111171928 |
| }, |
| { |
| "structure_id": "0828", |
| "abs_deviation": 0.6033866804341786, |
| "predicted_energy_diff": -8.06218377765711, |
| "ref_energy_diff": -7.458797097222931 |
| }, |
| { |
| "structure_id": "0226", |
| "abs_deviation": 0.11203208332651013, |
| "predicted_energy_diff": -1.8466454462790027, |
| "ref_energy_diff": -1.9586775296055128 |
| }, |
| { |
| "structure_id": "0479", |
| "abs_deviation": 1.006078638225451, |
| "predicted_energy_diff": -13.962441179182703, |
| "ref_energy_diff": -14.968519817408154 |
| }, |
| { |
| "structure_id": "0821", |
| "abs_deviation": 0.6683968534293306, |
| "predicted_energy_diff": -4.368892885099104, |
| "ref_energy_diff": -3.7004960316697733 |
| }, |
| { |
| "structure_id": "0680", |
| "abs_deviation": 0.5838761354280004, |
| "predicted_energy_diff": -5.900257401525594, |
| "ref_energy_diff": -6.484133536953594 |
| }, |
| { |
| "structure_id": "1104", |
| "abs_deviation": 0.856880400096549, |
| "predicted_energy_diff": -11.39515360752653, |
| "ref_energy_diff": -12.252034007623077 |
| }, |
| { |
| "structure_id": "1336", |
| "abs_deviation": 0.22425149207870484, |
| "predicted_energy_diff": -16.98013007919961, |
| "ref_energy_diff": -17.204381571278315 |
| }, |
| { |
| "structure_id": "0022", |
| "abs_deviation": 0.10265515019088609, |
| "predicted_energy_diff": -3.5581704940497856, |
| "ref_energy_diff": -3.6608256442406715 |
| }, |
| { |
| "structure_id": "0210", |
| "abs_deviation": 0.8694257210746764, |
| "predicted_energy_diff": -11.350113474690454, |
| "ref_energy_diff": -10.48068775361578 |
| }, |
| { |
| "structure_id": "0674", |
| "abs_deviation": 0.1093588838769167, |
| "predicted_energy_diff": -4.413933017935177, |
| "ref_energy_diff": -4.30457413405826 |
| }, |
| { |
| "structure_id": "1594", |
| "abs_deviation": 0.4401460397549316, |
| "predicted_energy_diff": -6.553339327648656, |
| "ref_energy_diff": -6.993485367403587 |
| }, |
| { |
| "structure_id": "0228", |
| "abs_deviation": 0.3432739100176137, |
| "predicted_energy_diff": -0.8557625238853914, |
| "ref_energy_diff": -1.199036433903005 |
| }, |
| { |
| "structure_id": "1558", |
| "abs_deviation": 1.9476795322159044, |
| "predicted_energy_diff": -22.542586484454652, |
| "ref_energy_diff": -24.49026601667056 |
| }, |
| { |
| "structure_id": "1593", |
| "abs_deviation": 0.5673979371932734, |
| "predicted_energy_diff": -6.778539991829022, |
| "ref_energy_diff": -7.345937929022295 |
| }, |
| { |
| "structure_id": "0441", |
| "abs_deviation": 0.34228680209020407, |
| "predicted_energy_diff": -0.011260033209018309, |
| "ref_energy_diff": -0.3535468352992224 |
| }, |
| { |
| "structure_id": "0673", |
| "abs_deviation": 0.2897898946564464, |
| "predicted_energy_diff": -7.611782449296377, |
| "ref_energy_diff": -7.901572343952823 |
| }, |
| { |
| "structure_id": "0025", |
| "abs_deviation": 0.07131996336334544, |
| "predicted_energy_diff": -4.549053416443397, |
| "ref_energy_diff": -4.477733453080051 |
| }, |
| { |
| "structure_id": "0819", |
| "abs_deviation": 0.5317958247942808, |
| "predicted_energy_diff": -1.8016053134429293, |
| "ref_energy_diff": -1.2698094886486486 |
| }, |
| { |
| "structure_id": "1103", |
| "abs_deviation": 0.3284772108544151, |
| "predicted_energy_diff": -6.6659396597388385, |
| "ref_energy_diff": -6.337462448884423 |
| }, |
| { |
| "structure_id": "1567", |
| "abs_deviation": 0.6130243475674048, |
| "predicted_energy_diff": -8.219824242583366, |
| "ref_energy_diff": -8.83284859015077 |
| }, |
| { |
| "structure_id": "0687", |
| "abs_deviation": 1.9253147278998302, |
| "predicted_energy_diff": -4.86433434629591, |
| "ref_energy_diff": -2.9390196183960793 |
| }, |
| { |
| "structure_id": "1415", |
| "abs_deviation": 1.3094201653474637, |
| "predicted_energy_diff": -2.6123277044922477, |
| "ref_energy_diff": -3.9217478698397112 |
| }, |
| { |
| "structure_id": "1627", |
| "abs_deviation": 0.30466345462081307, |
| "predicted_energy_diff": -8.535105172435879, |
| "ref_energy_diff": -8.230441717815065 |
| }, |
| { |
| "structure_id": "0391", |
| "abs_deviation": 1.5086328395132649, |
| "predicted_energy_diff": 0.5855217268689521, |
| "ref_energy_diff": -0.9231111126443128 |
| }, |
| { |
| "structure_id": "0533", |
| "abs_deviation": 0.25167652549775876, |
| "predicted_energy_diff": -4.774254080623763, |
| "ref_energy_diff": -5.025930606121522 |
| }, |
| { |
| "structure_id": "0701", |
| "abs_deviation": 0.38953025155743837, |
| "predicted_energy_diff": -8.422504840345695, |
| "ref_energy_diff": -8.032974588788257 |
| }, |
| { |
| "structure_id": "0168", |
| "abs_deviation": 0.5575186461857715, |
| "predicted_energy_diff": -3.017688900016907, |
| "ref_energy_diff": -2.4601702538311354 |
| }, |
| { |
| "structure_id": "1288", |
| "abs_deviation": 0.6801399440319024, |
| "predicted_energy_diff": -1.824125379860966, |
| "ref_energy_diff": -1.1439854358290638 |
| }, |
| { |
| "structure_id": "0706", |
| "abs_deviation": 0.762995026353606, |
| "predicted_energy_diff": -6.3956988627224, |
| "ref_energy_diff": -7.158693889076005 |
| }, |
| { |
| "structure_id": "0534", |
| "abs_deviation": 1.7362615534229018, |
| "predicted_energy_diff": 1.1710434537379042, |
| "ref_energy_diff": -0.5652180996849977 |
| }, |
| { |
| "structure_id": "0150", |
| "abs_deviation": 2.669990973734995, |
| "predicted_energy_diff": -10.134029888116478, |
| "ref_energy_diff": -12.804020861851473 |
| }, |
| { |
| "structure_id": "1082", |
| "abs_deviation": 0.07704772377775945, |
| "predicted_energy_diff": -6.6208995269027655, |
| "ref_energy_diff": -6.543851803125006 |
| }, |
| { |
| "structure_id": "0362", |
| "abs_deviation": 0.09890049408058772, |
| "predicted_energy_diff": -0.2477207305984028, |
| "ref_energy_diff": -0.14882023651781506 |
| }, |
| { |
| "structure_id": "0998", |
| "abs_deviation": 0.16064631741121754, |
| "predicted_energy_diff": -5.382295873910752, |
| "ref_energy_diff": -5.542942191321969 |
| }, |
| { |
| "structure_id": "1076", |
| "abs_deviation": 1.6938486188928967, |
| "predicted_energy_diff": 0.045040132836073235, |
| "ref_energy_diff": -1.6488084860568235 |
| }, |
| { |
| "structure_id": "0396", |
| "abs_deviation": 1.339602696117421, |
| "predicted_energy_diff": -5.720096870181301, |
| "ref_energy_diff": -4.380494174063879 |
| }, |
| { |
| "structure_id": "1244", |
| "abs_deviation": 0.06787284496406816, |
| "predicted_energy_diff": -24.344191797897583, |
| "ref_energy_diff": -24.41206464286165 |
| }, |
| { |
| "structure_id": "0739", |
| "abs_deviation": 0.16528488901034316, |
| "predicted_energy_diff": -5.0444948776402025, |
| "ref_energy_diff": -5.209779766650546 |
| }, |
| { |
| "structure_id": "0166", |
| "abs_deviation": 1.1297586827266481, |
| "predicted_energy_diff": 0.6080417932869887, |
| "ref_energy_diff": -0.5217168894396595 |
| }, |
| { |
| "structure_id": "1286", |
| "abs_deviation": 0.6295108222176453, |
| "predicted_energy_diff": -3.8734514239022984, |
| "ref_energy_diff": -4.502962246119943 |
| }, |
| { |
| "structure_id": "0354", |
| "abs_deviation": 0.8032738409578677, |
| "predicted_energy_diff": -17.610691938904633, |
| "ref_energy_diff": -18.4139657798625 |
| }, |
| { |
| "structure_id": "0730", |
| "abs_deviation": 0.7952221630099708, |
| "predicted_energy_diff": -11.800514803051188, |
| "ref_energy_diff": -12.595736966061159 |
| }, |
| { |
| "structure_id": "0502", |
| "abs_deviation": 0.6892022343660174, |
| "predicted_energy_diff": -8.039663711239072, |
| "ref_energy_diff": -7.350461476873055 |
| }, |
| { |
| "structure_id": "1616", |
| "abs_deviation": 0.5844197278502241, |
| "predicted_energy_diff": -17.092730411289793, |
| "ref_energy_diff": -17.677150139140018 |
| }, |
| { |
| "structure_id": "1424", |
| "abs_deviation": 2.2799322459472395, |
| "predicted_energy_diff": -14.975844167994351, |
| "ref_energy_diff": -17.25577641394159 |
| }, |
| { |
| "structure_id": "1040", |
| "abs_deviation": 0.15175396950081144, |
| "predicted_energy_diff": -17.925972868757146, |
| "ref_energy_diff": -18.07772683825796 |
| }, |
| { |
| "structure_id": "0192", |
| "abs_deviation": 0.6953236568443545, |
| "predicted_energy_diff": -2.634847770910284, |
| "ref_energy_diff": -3.330171427754639 |
| }, |
| { |
| "structure_id": "0965", |
| "abs_deviation": 0.5768317628991597, |
| "predicted_energy_diff": -9.661108493337709, |
| "ref_energy_diff": -10.237940256236868 |
| }, |
| { |
| "structure_id": "0991", |
| "abs_deviation": 0.4665276618413917, |
| "predicted_energy_diff": -2.9276086343447605, |
| "ref_energy_diff": -3.394136296186152 |
| }, |
| { |
| "structure_id": "1275", |
| "abs_deviation": 0.7098545786092282, |
| "predicted_energy_diff": -10.674511482149356, |
| "ref_energy_diff": -9.964656903540128 |
| }, |
| { |
| "structure_id": "1047", |
| "abs_deviation": 0.8196856317248188, |
| "predicted_energy_diff": -19.09701632249505, |
| "ref_energy_diff": -19.91670195421987 |
| }, |
| { |
| "structure_id": "1423", |
| "abs_deviation": 0.8216587590577784, |
| "predicted_energy_diff": -2.0718461104593686, |
| "ref_energy_diff": -1.2501873514015904 |
| }, |
| { |
| "structure_id": "1611", |
| "abs_deviation": 0.09654815442338373, |
| "predicted_energy_diff": -9.323307497067159, |
| "ref_energy_diff": -9.226759342643776 |
| }, |
| { |
| "structure_id": "0505", |
| "abs_deviation": 0.2970382768616125, |
| "predicted_energy_diff": -0.022520066418036618, |
| "ref_energy_diff": -0.3195583432796491 |
| }, |
| { |
| "structure_id": "0737", |
| "abs_deviation": 0.8860498994029992, |
| "predicted_energy_diff": -5.810177135853447, |
| "ref_energy_diff": -4.924127236450448 |
| }, |
| { |
| "structure_id": "1281", |
| "abs_deviation": 2.7691042912890613, |
| "predicted_energy_diff": -5.314735674656641, |
| "ref_energy_diff": -8.083839965945703 |
| }, |
| { |
| "structure_id": "0996", |
| "abs_deviation": 0.12744833406464678, |
| "predicted_energy_diff": -4.031091888828555, |
| "ref_energy_diff": -3.903643554763908 |
| }, |
| { |
| "structure_id": "1078", |
| "abs_deviation": 0.8102844827740102, |
| "predicted_energy_diff": -3.3329698298694193, |
| "ref_energy_diff": -4.14325431264343 |
| }, |
| { |
| "structure_id": "0398", |
| "abs_deviation": 1.0734275475005777, |
| "predicted_energy_diff": -6.733499858992949, |
| "ref_energy_diff": -5.660072311492371 |
| }, |
| { |
| "structure_id": "0708", |
| "abs_deviation": 0.06513452476762535, |
| "predicted_energy_diff": -2.6798879037463577, |
| "ref_energy_diff": -2.6147533789787323 |
| }, |
| { |
| "structure_id": "1448", |
| "abs_deviation": 0.28741532696339844, |
| "predicted_energy_diff": -2.8375283686726136, |
| "ref_energy_diff": -2.5501130417092153 |
| }, |
| { |
| "structure_id": "0338", |
| "abs_deviation": 0.3130772062316274, |
| "predicted_energy_diff": -12.340996397084066, |
| "ref_energy_diff": -12.027919190852439 |
| }, |
| { |
| "structure_id": "0936", |
| "abs_deviation": 1.428793295088154, |
| "predicted_energy_diff": -11.237513142600273, |
| "ref_energy_diff": -12.666306437688426 |
| }, |
| { |
| "structure_id": "1013", |
| "abs_deviation": 0.21689787527146964, |
| "predicted_energy_diff": -22.56510655087269, |
| "ref_energy_diff": -22.78200442614416 |
| }, |
| { |
| "structure_id": "1221", |
| "abs_deviation": 0.6363312974611822, |
| "predicted_energy_diff": -9.413387762739307, |
| "ref_energy_diff": -8.777056465278124 |
| }, |
| { |
| "structure_id": "0797", |
| "abs_deviation": 0.5258770998515256, |
| "predicted_energy_diff": -16.754929415019244, |
| "ref_energy_diff": -17.28080651487077 |
| }, |
| { |
| "structure_id": "1477", |
| "abs_deviation": 0.27750192021267245, |
| "predicted_energy_diff": -0.4053611955246591, |
| "ref_energy_diff": -0.6828631157373316 |
| }, |
| { |
| "structure_id": "0763", |
| "abs_deviation": 1.6591315933916506, |
| "predicted_energy_diff": -6.215538331378107, |
| "ref_energy_diff": -7.874669924769757 |
| }, |
| { |
| "structure_id": "0551", |
| "abs_deviation": 0.21905360300630494, |
| "predicted_energy_diff": -1.238603652992014, |
| "ref_energy_diff": -1.457657255998319 |
| }, |
| { |
| "structure_id": "0135", |
| "abs_deviation": 0.1983885777560834, |
| "predicted_energy_diff": -13.51203985082197, |
| "ref_energy_diff": -13.313651273065886 |
| }, |
| { |
| "structure_id": "0909", |
| "abs_deviation": 1.1105935524267228, |
| "predicted_energy_diff": -4.706693881369653, |
| "ref_energy_diff": -3.5961003289429305 |
| }, |
| { |
| "structure_id": "0307", |
| "abs_deviation": 0.5331189306232376, |
| "predicted_energy_diff": -9.931349290354149, |
| "ref_energy_diff": -10.464468220977386 |
| }, |
| { |
| "structure_id": "0569", |
| "abs_deviation": 0.40958029106807387, |
| "predicted_energy_diff": -3.6932908925580055, |
| "ref_energy_diff": -4.102871183626079 |
| }, |
| { |
| "structure_id": "0931", |
| "abs_deviation": 0.29975414989164506, |
| "predicted_energy_diff": -3.580690560467822, |
| "ref_energy_diff": -3.880444710359467 |
| }, |
| { |
| "structure_id": "1219", |
| "abs_deviation": 0.9780772594115918, |
| "predicted_energy_diff": -3.0852490992710164, |
| "ref_energy_diff": -2.107171839859425 |
| }, |
| { |
| "structure_id": "0300", |
| "abs_deviation": 1.0448390978909767, |
| "predicted_energy_diff": -9.345827563485196, |
| "ref_energy_diff": -8.30098846559422 |
| }, |
| { |
| "structure_id": "0132", |
| "abs_deviation": 0.4834101425898536, |
| "predicted_energy_diff": -23.454649174385136, |
| "ref_energy_diff": -23.93805931697499 |
| }, |
| { |
| "structure_id": "0556", |
| "abs_deviation": 0.2545113863413896, |
| "predicted_energy_diff": -5.765137003017374, |
| "ref_energy_diff": -5.510625616675984 |
| }, |
| { |
| "structure_id": "0764", |
| "abs_deviation": 1.7758789753078674, |
| "predicted_energy_diff": -11.620354271706894, |
| "ref_energy_diff": -13.396233247014763 |
| }, |
| { |
| "structure_id": "1470", |
| "abs_deviation": 0.09546881700358037, |
| "predicted_energy_diff": -2.6573678373283207, |
| "ref_energy_diff": -2.7528366543319014 |
| }, |
| { |
| "structure_id": "0790", |
| "abs_deviation": 0.07540975152840991, |
| "predicted_energy_diff": -1.351203985082197, |
| "ref_energy_diff": -1.4266137366106069 |
| }, |
| { |
| "structure_id": "1642", |
| "abs_deviation": 0.5617496525912511, |
| "predicted_energy_diff": -11.372633541108492, |
| "ref_energy_diff": -11.934383193699743 |
| }, |
| { |
| "structure_id": "1014", |
| "abs_deviation": 0.5725280443240716, |
| "predicted_energy_diff": -13.827320780674484, |
| "ref_energy_diff": -13.254792736350412 |
| }, |
| { |
| "structure_id": "0907", |
| "abs_deviation": 1.0285937789037982, |
| "predicted_energy_diff": -1.7115250477707828, |
| "ref_energy_diff": -0.6829312688669847 |
| }, |
| { |
| "structure_id": "0799", |
| "abs_deviation": 0.30864054356650517, |
| "predicted_energy_diff": -19.05197618965898, |
| "ref_energy_diff": -18.743335646092472 |
| }, |
| { |
| "structure_id": "1479", |
| "abs_deviation": 0.36164220611607206, |
| "predicted_energy_diff": -2.6573678373283207, |
| "ref_energy_diff": -3.0190100434443927 |
| }, |
| { |
| "structure_id": "0560", |
| "abs_deviation": 0.031162975328630226, |
| "predicted_energy_diff": -4.368892885099104, |
| "ref_energy_diff": -4.4000558604277344 |
| }, |
| { |
| "structure_id": "0752", |
| "abs_deviation": 1.4965470115067994, |
| "predicted_energy_diff": -4.166212287336775, |
| "ref_energy_diff": -2.6696652758299746 |
| }, |
| { |
| "structure_id": "0336", |
| "abs_deviation": 0.40818931579629764, |
| "predicted_energy_diff": -7.431621917952084, |
| "ref_energy_diff": -7.023432602155786 |
| }, |
| { |
| "structure_id": "0104", |
| "abs_deviation": 0.3702306990219084, |
| "predicted_energy_diff": -11.935635201559407, |
| "ref_energy_diff": -11.565404502537499 |
| }, |
| { |
| "structure_id": "0938", |
| "abs_deviation": 1.5732399741814596, |
| "predicted_energy_diff": -2.5672875716561743, |
| "ref_energy_diff": -4.140527545837634 |
| }, |
| { |
| "structure_id": "1210", |
| "abs_deviation": 1.648574382211696, |
| "predicted_energy_diff": -13.872360913510557, |
| "ref_energy_diff": -12.22378653129886 |
| }, |
| { |
| "structure_id": "1022", |
| "abs_deviation": 0.5833287609481106, |
| "predicted_energy_diff": -14.142601710526996, |
| "ref_energy_diff": -13.559272949578885 |
| }, |
| { |
| "structure_id": "1446", |
| "abs_deviation": 0.2919723103046272, |
| "predicted_energy_diff": -0.4053611955246591, |
| "ref_energy_diff": -0.11338888522003188 |
| }, |
| { |
| "structure_id": "1674", |
| "abs_deviation": 0.04425808277491157, |
| "predicted_energy_diff": -4.143692220918737, |
| "ref_energy_diff": -4.18795030369365 |
| }, |
| { |
| "structure_id": "1228", |
| "abs_deviation": 0.48455274087324096, |
| "predicted_energy_diff": -10.629471349313283, |
| "ref_energy_diff": -10.144918608440042 |
| }, |
| { |
| "structure_id": "0900", |
| "abs_deviation": 0.059178550145415475, |
| "predicted_energy_diff": -13.331879319477677, |
| "ref_energy_diff": -13.272700769332262 |
| }, |
| { |
| "structure_id": "1025", |
| "abs_deviation": 0.868896013283596, |
| "predicted_energy_diff": -2.8600484350906505, |
| "ref_energy_diff": -3.7289444483742464 |
| }, |
| { |
| "structure_id": "0103", |
| "abs_deviation": 0.2432128454656113, |
| "predicted_energy_diff": -11.620354271706894, |
| "ref_energy_diff": -11.377141426241284 |
| }, |
| { |
| "structure_id": "0331", |
| "abs_deviation": 0.439686535289821, |
| "predicted_energy_diff": -1.126003320901831, |
| "ref_energy_diff": -0.6863167856120099 |
| }, |
| { |
| "structure_id": "0755", |
| "abs_deviation": 3.3830032515732147, |
| "predicted_energy_diff": -4.413933017935177, |
| "ref_energy_diff": -7.796936269508392 |
| }, |
| { |
| "structure_id": "0567", |
| "abs_deviation": 0.3241711031521191, |
| "predicted_energy_diff": -5.630016604509154, |
| "ref_energy_diff": -5.305845501357036 |
| }, |
| { |
| "structure_id": "0736", |
| "abs_deviation": 0.9370494105579783, |
| "predicted_energy_diff": -4.86433434629591, |
| "ref_energy_diff": -3.927284935737931 |
| }, |
| { |
| "structure_id": "0504", |
| "abs_deviation": 0.6766082971911941, |
| "predicted_energy_diff": -6.5308192612306195, |
| "ref_energy_diff": -5.854210964039425 |
| }, |
| { |
| "structure_id": "1280", |
| "abs_deviation": 2.5707401713817317, |
| "predicted_energy_diff": -5.314735674656641, |
| "ref_energy_diff": -2.7439955032749097 |
| }, |
| { |
| "structure_id": "0352", |
| "abs_deviation": 1.5155966199390112, |
| "predicted_energy_diff": 1.0359230552296843, |
| "ref_energy_diff": -0.47967356470932676 |
| }, |
| { |
| "structure_id": "1046", |
| "abs_deviation": 0.38583054176548537, |
| "predicted_energy_diff": -14.142601710526996, |
| "ref_energy_diff": -14.52843225229248 |
| }, |
| { |
| "structure_id": "0194", |
| "abs_deviation": 0.5432946856977224, |
| "predicted_energy_diff": -11.169952943346162, |
| "ref_energy_diff": -10.62665825764844 |
| }, |
| { |
| "structure_id": "1274", |
| "abs_deviation": 2.2002080895792555, |
| "predicted_energy_diff": -4.684173814951617, |
| "ref_energy_diff": -6.884381904530872 |
| }, |
| { |
| "structure_id": "1610", |
| "abs_deviation": 0.8451657661819378, |
| "predicted_energy_diff": -8.287384441837474, |
| "ref_energy_diff": -9.132550208019413 |
| }, |
| { |
| "structure_id": "1422", |
| "abs_deviation": 0.8537607806760144, |
| "predicted_energy_diff": -19.52489758443775, |
| "ref_energy_diff": -20.37865836511376 |
| }, |
| { |
| "structure_id": "0709", |
| "abs_deviation": 1.5756088389847414, |
| "predicted_energy_diff": -4.4364530843532135, |
| "ref_energy_diff": -6.012061923337955 |
| }, |
| { |
| "structure_id": "0399", |
| "abs_deviation": 0.5540071773104314, |
| "predicted_energy_diff": -2.2069665089675885, |
| "ref_energy_diff": -2.76097368627802 |
| }, |
| { |
| "structure_id": "1079", |
| "abs_deviation": 0.496211077024525, |
| "predicted_energy_diff": -0.22520066418036616, |
| "ref_energy_diff": -0.7214117412048912 |
| }, |
| { |
| "structure_id": "0997", |
| "abs_deviation": 0.13187493077592888, |
| "predicted_energy_diff": -7.746902847804597, |
| "ref_energy_diff": -7.615027917028668 |
| }, |
| { |
| "structure_id": "1425", |
| "abs_deviation": 0.4116155597440042, |
| "predicted_energy_diff": -4.188732353754811, |
| "ref_energy_diff": -4.6003479134988154 |
| }, |
| { |
| "structure_id": "1617", |
| "abs_deviation": 0.2899777481515603, |
| "predicted_energy_diff": -1.9367257119511492, |
| "ref_energy_diff": -2.2267034601027094 |
| }, |
| { |
| "structure_id": "1273", |
| "abs_deviation": 0.5282817408657701, |
| "predicted_energy_diff": -3.1077691656890534, |
| "ref_energy_diff": -2.579487424823283 |
| }, |
| { |
| "structure_id": "1041", |
| "abs_deviation": 1.0816901418903802, |
| "predicted_energy_diff": -18.871815658314684, |
| "ref_energy_diff": -19.953505800205065 |
| }, |
| { |
| "structure_id": "0193", |
| "abs_deviation": 0.4802272762321033, |
| "predicted_energy_diff": -6.5308192612306195, |
| "ref_energy_diff": -7.011046537462723 |
| }, |
| { |
| "structure_id": "1287", |
| "abs_deviation": 0.4013675813489956, |
| "predicted_energy_diff": -1.4638043171723802, |
| "ref_energy_diff": -1.0624367358233846 |
| }, |
| { |
| "structure_id": "0355", |
| "abs_deviation": 0.17247617331520823, |
| "predicted_energy_diff": -10.764591747821504, |
| "ref_energy_diff": -10.93706792113671 |
| }, |
| { |
| "structure_id": "0167", |
| "abs_deviation": 0.6199194698229126, |
| "predicted_energy_diff": -3.8734514239022984, |
| "ref_energy_diff": -4.493370893725211 |
| }, |
| { |
| "structure_id": "0503", |
| "abs_deviation": 0.3791806337865677, |
| "predicted_energy_diff": -6.553339327648656, |
| "ref_energy_diff": -6.174158693862088 |
| }, |
| { |
| "structure_id": "0731", |
| "abs_deviation": 1.4677804283779556, |
| "predicted_energy_diff": -10.674511482149356, |
| "ref_energy_diff": -12.142291910527312 |
| }, |
| { |
| "structure_id": "0990", |
| "abs_deviation": 0.32919561846111195, |
| "predicted_energy_diff": -1.53136451642649, |
| "ref_energy_diff": -1.860560134887602 |
| }, |
| { |
| "structure_id": "1628", |
| "abs_deviation": 0.02044943676343209, |
| "predicted_energy_diff": -14.435362573961472, |
| "ref_energy_diff": -14.455812010724904 |
| }, |
| { |
| "structure_id": "0158", |
| "abs_deviation": 0.4327027128905319, |
| "predicted_energy_diff": -8.647705504526062, |
| "ref_energy_diff": -8.215002791635529 |
| }, |
| { |
| "structure_id": "0964", |
| "abs_deviation": 0.06637675497444158, |
| "predicted_energy_diff": -2.4546872395659913, |
| "ref_energy_diff": -2.3883104845915497 |
| }, |
| { |
| "structure_id": "0397", |
| "abs_deviation": 1.407059671787381, |
| "predicted_energy_diff": -4.504013283607324, |
| "ref_energy_diff": -3.0969536118199428 |
| }, |
| { |
| "structure_id": "1077", |
| "abs_deviation": 0.47397332703531236, |
| "predicted_energy_diff": -4.098652088082664, |
| "ref_energy_diff": -4.572625415117977 |
| }, |
| { |
| "structure_id": "0999", |
| "abs_deviation": 0.16817410816078066, |
| "predicted_energy_diff": -1.824125379860966, |
| "ref_energy_diff": -1.9922994880217466 |
| }, |
| { |
| "structure_id": "1621", |
| "abs_deviation": 0.23243000530679092, |
| "predicted_energy_diff": -19.56993771727382, |
| "ref_energy_diff": -19.802367722580613 |
| }, |
| { |
| "structure_id": "0707", |
| "abs_deviation": 0.3676742412766354, |
| "predicted_energy_diff": -0.5855217268689521, |
| "ref_energy_diff": -0.9531959681455875 |
| }, |
| { |
| "structure_id": "0363", |
| "abs_deviation": 0.32863732717661515, |
| "predicted_energy_diff": -0.3828411291066225, |
| "ref_energy_diff": -0.7114784562832376 |
| }, |
| { |
| "structure_id": "0151", |
| "abs_deviation": 2.291142600948138, |
| "predicted_energy_diff": -7.476662050788157, |
| "ref_energy_diff": -9.767804651736295 |
| }, |
| { |
| "structure_id": "1083", |
| "abs_deviation": 0.3363994061278981, |
| "predicted_energy_diff": -1.1034832544837943, |
| "ref_energy_diff": -1.4398826606116923 |
| }, |
| { |
| "structure_id": "1048", |
| "abs_deviation": 0.3232634007970298, |
| "predicted_energy_diff": -9.030546633632683, |
| "ref_energy_diff": -9.353810034429713 |
| }, |
| { |
| "structure_id": "0952", |
| "abs_deviation": 0.08599620573277134, |
| "predicted_energy_diff": -1.756565180606856, |
| "ref_energy_diff": -1.8425613863396275 |
| }, |
| { |
| "structure_id": "0738", |
| "abs_deviation": 0.9160003488391966, |
| "predicted_energy_diff": -11.575314138870821, |
| "ref_energy_diff": -12.491314487710017 |
| }, |
| { |
| "structure_id": "0156", |
| "abs_deviation": 0.483880851069944, |
| "predicted_energy_diff": -18.84929559189665, |
| "ref_energy_diff": -18.365414740826704 |
| }, |
| { |
| "structure_id": "1084", |
| "abs_deviation": 0.6858505728320673, |
| "predicted_energy_diff": -6.643419593320802, |
| "ref_energy_diff": -7.329270166152869 |
| }, |
| { |
| "structure_id": "0364", |
| "abs_deviation": 2.5496412321651443, |
| "predicted_energy_diff": -3.6032106268858586, |
| "ref_energy_diff": -6.152851859051003 |
| }, |
| { |
| "structure_id": "0700", |
| "abs_deviation": 1.089706428783681, |
| "predicted_energy_diff": -13.466999717985898, |
| "ref_energy_diff": -14.556706146769578 |
| }, |
| { |
| "structure_id": "0532", |
| "abs_deviation": 0.015575181766996063, |
| "predicted_energy_diff": -5.224655408984495, |
| "ref_energy_diff": -5.209080227217499 |
| }, |
| { |
| "structure_id": "1626", |
| "abs_deviation": 0.08884964414198171, |
| "predicted_energy_diff": -7.72438278138656, |
| "ref_energy_diff": -7.635533137244578 |
| }, |
| { |
| "structure_id": "1070", |
| "abs_deviation": 0.36878447518345314, |
| "predicted_energy_diff": -1.0809631880657578, |
| "ref_energy_diff": -1.4497476632492108 |
| }, |
| { |
| "structure_id": "0390", |
| "abs_deviation": 0.7993358718938313, |
| "predicted_energy_diff": -6.350658729886326, |
| "ref_energy_diff": -5.551322857992495 |
| }, |
| { |
| "structure_id": "1242", |
| "abs_deviation": 1.3576066424726294, |
| "predicted_energy_diff": -13.399439518731787, |
| "ref_energy_diff": -14.757046161204418 |
| }, |
| { |
| "structure_id": "1289", |
| "abs_deviation": 0.7251791105793606, |
| "predicted_energy_diff": -3.017688900016907, |
| "ref_energy_diff": -2.2925097894375464 |
| }, |
| { |
| "structure_id": "0955", |
| "abs_deviation": 0.16573480374468394, |
| "predicted_energy_diff": -3.569430527258804, |
| "ref_energy_diff": -3.735165331003488 |
| }, |
| { |
| "structure_id": "1619", |
| "abs_deviation": 0.9885638499359435, |
| "predicted_energy_diff": -29.884128136734592, |
| "ref_energy_diff": -30.872691986670535 |
| }, |
| { |
| "structure_id": "0559", |
| "abs_deviation": 0.17325347981203448, |
| "predicted_energy_diff": -3.13028923210709, |
| "ref_energy_diff": -2.9570357522950554 |
| }, |
| { |
| "structure_id": "0901", |
| "abs_deviation": 1.614497953460811, |
| "predicted_energy_diff": -10.674511482149356, |
| "ref_energy_diff": -12.289009435610168 |
| }, |
| { |
| "structure_id": "1229", |
| "abs_deviation": 0.563237761219806, |
| "predicted_energy_diff": -3.017688900016907, |
| "ref_energy_diff": -2.4544511387971006 |
| }, |
| { |
| "structure_id": "0102", |
| "abs_deviation": 0.5154780795475127, |
| "predicted_energy_diff": 0.13512039850821972, |
| "ref_energy_diff": -0.380357681039293 |
| }, |
| { |
| "structure_id": "0566", |
| "abs_deviation": 1.1026949965342279, |
| "predicted_energy_diff": -1.0809631880657578, |
| "ref_energy_diff": -2.1836581845999854 |
| }, |
| { |
| "structure_id": "0592", |
| "abs_deviation": 0.037516903475491525, |
| "predicted_energy_diff": -0.878282590303428, |
| "ref_energy_diff": -0.8407656868279365 |
| }, |
| { |
| "structure_id": "1024", |
| "abs_deviation": 0.6605683716244298, |
| "predicted_energy_diff": -19.367257119511493, |
| "ref_energy_diff": -20.02782549113592 |
| }, |
| { |
| "structure_id": "1478", |
| "abs_deviation": 0.23991690509300437, |
| "predicted_energy_diff": -3.760851091812115, |
| "ref_energy_diff": -3.520934186719111 |
| }, |
| { |
| "structure_id": "0798", |
| "abs_deviation": 0.7563233976865089, |
| "predicted_energy_diff": -12.38603652992014, |
| "ref_energy_diff": -13.142359927606648 |
| }, |
| { |
| "structure_id": "0308", |
| "abs_deviation": 0.7533649737978239, |
| "predicted_energy_diff": -7.048780788845462, |
| "ref_energy_diff": -7.802145762643285 |
| }, |
| { |
| "structure_id": "1023", |
| "abs_deviation": 0.1874341648656312, |
| "predicted_energy_diff": -9.72866869259182, |
| "ref_energy_diff": -9.91610285745745 |
| }, |
| { |
| "structure_id": "1447", |
| "abs_deviation": 0.9546901048362191, |
| "predicted_energy_diff": -9.863789091100038, |
| "ref_energy_diff": -8.90909898626382 |
| }, |
| { |
| "structure_id": "0753", |
| "abs_deviation": 0.8094253920434056, |
| "predicted_energy_diff": -12.38603652992014, |
| "ref_energy_diff": -13.195461921963545 |
| }, |
| { |
| "structure_id": "0561", |
| "abs_deviation": 0.21207374467224843, |
| "predicted_energy_diff": -1.1485233873198675, |
| "ref_energy_diff": -1.360597131992116 |
| }, |
| { |
| "structure_id": "0939", |
| "abs_deviation": 2.9797741905859314, |
| "predicted_energy_diff": -12.701317459772651, |
| "ref_energy_diff": -15.681091650358583 |
| }, |
| { |
| "structure_id": "0105", |
| "abs_deviation": 0.653997870371372, |
| "predicted_energy_diff": -12.093275666485663, |
| "ref_energy_diff": -11.439277796114292 |
| }, |
| { |
| "structure_id": "0337", |
| "abs_deviation": 1.344142552416612, |
| "predicted_energy_diff": -5.652536670927191, |
| "ref_energy_diff": -6.996679223343803 |
| }, |
| { |
| "structure_id": "1218", |
| "abs_deviation": 0.8295070153408887, |
| "predicted_energy_diff": -4.774254080623763, |
| "ref_energy_diff": -3.944747065282874 |
| }, |
| { |
| "structure_id": "0568", |
| "abs_deviation": 0.1359452420340392, |
| "predicted_energy_diff": -2.9276086343447605, |
| "ref_energy_diff": -2.791663392310721 |
| }, |
| { |
| "structure_id": "0930", |
| "abs_deviation": 0.25325759125047764, |
| "predicted_energy_diff": -4.59409354927947, |
| "ref_energy_diff": -4.340835958028992 |
| }, |
| { |
| "structure_id": "1643", |
| "abs_deviation": 0.4197477836114668, |
| "predicted_energy_diff": -0.09008026567214647, |
| "ref_energy_diff": -0.5098280492836132 |
| }, |
| { |
| "structure_id": "1471", |
| "abs_deviation": 0.5790480083805457, |
| "predicted_energy_diff": -0.22520066418036616, |
| "ref_energy_diff": -0.8042486725609118 |
| }, |
| { |
| "structure_id": "1015", |
| "abs_deviation": 0.0471163731392275, |
| "predicted_energy_diff": -1.1935635201559407, |
| "ref_energy_diff": -1.1464471470167132 |
| }, |
| { |
| "structure_id": "1227", |
| "abs_deviation": 0.36272029133724126, |
| "predicted_energy_diff": -5.562456405255045, |
| "ref_energy_diff": -5.199736113917803 |
| }, |
| { |
| "structure_id": "0133", |
| "abs_deviation": 0.0904629969841208, |
| "predicted_energy_diff": -27.587081362094857, |
| "ref_energy_diff": -27.677544359078976 |
| }, |
| { |
| "structure_id": "0301", |
| "abs_deviation": 2.8410102577319476, |
| "predicted_energy_diff": -12.025715467231553, |
| "ref_energy_diff": -9.184705209499606 |
| }, |
| { |
| "structure_id": "0765", |
| "abs_deviation": 0.4389880036728133, |
| "predicted_energy_diff": -3.242889564197273, |
| "ref_energy_diff": -3.681877567870086 |
| }, |
| { |
| "structure_id": "0557", |
| "abs_deviation": 0.16807666351611292, |
| "predicted_energy_diff": -1.9817658447872224, |
| "ref_energy_diff": -2.1498425083033355 |
| }, |
| { |
| "structure_id": "0937", |
| "abs_deviation": 1.3772206601436054, |
| "predicted_energy_diff": -1.891685579115076, |
| "ref_energy_diff": -3.268906239258681 |
| }, |
| { |
| "structure_id": "1449", |
| "abs_deviation": 0.42774635775827025, |
| "predicted_energy_diff": -16.079327422478144, |
| "ref_energy_diff": -15.651581064719874 |
| }, |
| { |
| "structure_id": "0550", |
| "abs_deviation": 0.32235335780534047, |
| "predicted_energy_diff": -7.3190215858619005, |
| "ref_energy_diff": -7.641374943667241 |
| }, |
| { |
| "structure_id": "1482", |
| "abs_deviation": 0.7194774708304651, |
| "predicted_energy_diff": -21.078782167282274, |
| "ref_energy_diff": -21.79825963811274 |
| }, |
| { |
| "structure_id": "0762", |
| "abs_deviation": 1.635711007939967, |
| "predicted_energy_diff": -0.878282590303428, |
| "ref_energy_diff": -2.513993598243395 |
| }, |
| { |
| "structure_id": "0306", |
| "abs_deviation": 0.7207464789686582, |
| "predicted_energy_diff": -4.076132021664628, |
| "ref_energy_diff": -4.796878500633286 |
| }, |
| { |
| "structure_id": "0908", |
| "abs_deviation": 0.007126933828802206, |
| "predicted_energy_diff": -5.269695541820568, |
| "ref_energy_diff": -5.276822475649371 |
| }, |
| { |
| "structure_id": "0134", |
| "abs_deviation": 0.9967301503262858, |
| "predicted_energy_diff": -21.596743694897118, |
| "ref_energy_diff": -20.60001354457083 |
| }, |
| { |
| "structure_id": "1012", |
| "abs_deviation": 0.16348193002705533, |
| "predicted_energy_diff": -20.538300573249394, |
| "ref_energy_diff": -20.70178250327645 |
| }, |
| { |
| "structure_id": "1476", |
| "abs_deviation": 0.3891556767138383, |
| "predicted_energy_diff": -12.836437858280872, |
| "ref_energy_diff": -12.447282181567033 |
| }, |
| { |
| "structure_id": "0796", |
| "abs_deviation": 0.2810606701151211, |
| "predicted_energy_diff": -9.300787430649123, |
| "ref_energy_diff": -9.019726760534002 |
| }, |
| { |
| "structure_id": "1644", |
| "abs_deviation": 0.5708645509561374, |
| "predicted_energy_diff": -9.25574729781305, |
| "ref_energy_diff": -9.826611848769188 |
| } |
| ], |
| "mae": 0.7554542264168115, |
| "rmse": 1.153007338720746 |
| } |
