3BPA -- ColabFit
Collection
3BPA datasets in ColabFit format • 9 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1002463629171772466848366 | 10024636291717724668483667054565487935522813272943278701257303498313370365930611652624973328661845397527890814186740678486849802616982419795120721094907538 | 2025-04-17T18:16:17 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.187573 | [
[
-0.35771868,
1.66929032,
1.18603072
],
[
0.59890249,
-0.83857182,
-4.03067619
],
[
0.57103951,
-1.76178699,
-0.88839418
],
[
1.34451416,
-0.37039281,
0.31842585
],
[
2.45668632,
-0.21020102,
1.62464452
],
[
1.50533012,
0.96316... | [] | null | null | null | null | null | null | 5.610695 | 2.235276 | null | CO_1265407063099622797581909 | 12654070630996227975819099365463926427546456236135842971556206792317379038836743083431769352398674121416197084478271185490420229628516850051020069456374134 | 12008097158289733163984293787416098418015941131852321526907473273222863248243622739932962713002199683284386259596574613420338524137083303761152980946109276 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-3.08373529,
2.9778405,
0.38962601
],
[
-2.31706993,
2.32841813,
-0.49735357
],
[
-2.36902909,
3.50966909,
1.47774462
],
[
-4.17630949,
3.19944206,
0.2077739
],
[
-0.93856416,
2.14615178,
-0.33823302
],
[
-2.79438993,
2.031508... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1080"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5476/MD_1166172040629373873315476.json | null | {"dihedrals": [130.5, 295.8, 272.98], "hash": "11661720406293738733154769007596152097890976257483730316707785103449030624506928911946145094112846010314058969139861182739308673376342590931298125581851360", "id": "MD_1166172040629373873315476"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002599972258444308402889 | 10025999722584443084028890891241082543690387003797072996170519653817451134291610110058019646997559654853528509060941241750325735721952361007444203469710498 | 2025-04-16T19:00:55 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.679937 | [
[
-0.71141639,
0.75177069,
0.117719
],
[
1.14591925,
0.91600167,
0.71011186
],
[
-0.04606357,
-2.08918736,
1.08395781
],
[
0.77534208,
1.33230583,
-0.05739168
],
[
0.76704059,
-2.24289029,
-0.24692298
],
[
-1.4468001,
-1.3582127... | [] | null | null | null | null | null | null | 4.262136 | 1.714201 | null | CO_4828144696708357232600652 | 482814469670835723260065298703600730462612164900133414427326557570931630289132321631395309684839304925281698868460249193760962185038732738362173409376031 | 4250769081328752497657182243430459367038907606301960307323335069177094027932424592975606468096459470916545326280593411565327091335027363751377477218051274 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.1456486,
-0.33055298,
2.02318985
],
[
-0.28688303,
0.11737811,
0.73346944
],
[
0.56878834,
0.56200464,
2.87442184
],
[
-0.63928847,
-1.28062595,
2.37033408
],
[
0.3472974,
1.38274965,
0.31658368
],
[
-0.7919765,
-0.59757068... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1370"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4187/MD_3430906387557740338034187.json | null | {"dihedrals": [192.96, 83.42, 38.93], "hash": "343090638755774033803418779387118583816470330090415602078909231950169612337287253178835073564803553135004046164333058619807250722095521663646413843654632", "id": "MD_3430906387557740338034187"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000020758743810947796386 | 10000207587438109477963868842126528280694009777783292436567758545562307779622192534634658724521415535736487214973214073536837621914484209070759093813038939 | 2025-04-16T16:06:34 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.393887 | [
[
0.24858041,
3.45843856,
-0.30694022
],
[
0.00604565,
0.06264939,
-0.19043334
],
[
-1.25174785,
0.13926285,
-1.37157843
],
[
0.06694854,
-2.77844783,
-0.02496674
],
[
-0.71262563,
-1.95597457,
1.73743169
],
[
2.03648927,
0.1201... | [] | null | null | null | null | null | null | 3.8835 | 1.827187 | null | CO_1298556186313143449079496 | 12985561863131434490794969336783147748063799045311219015438138315112457666132509404947836300260528929787118583359991453538410447562058829007477379319674858 | 4188375511711788411273779215926294945510813066309202282223171386510545174438524513146132535136988318820506597141839600487692301026487531558240131916203724 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.86446383,
-0.893593,
2.07594726
],
[
-0.159619,
-0.30965977,
1.34304626
],
[
1.79700297,
-0.02820429,
2.73422321
],
[
1.10298313,
-1.88653806,
1.99717309
],
[
-0.26704007,
1.12630893,
1.2244977
],
[
-1.03919742,
-0.99679483,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1397"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9950/MD_2522090555312312799189950.json | null | {"dihedrals": [255.25, 120.8, 53.9], "hash": "2522090555312312799189950790775569444861049773462746381184194690696743338450263067085358434321170154633789536879364683167803543483565815148150114080052154", "id": "MD_2522090555312312799189950"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000079246327913184142781 | 10000792463279131841427813171623872636984273329466931380173052717477327958011842658105069474879639112082602818210753864033844341817926606013294277890397983 | 2025-04-16T16:28:54 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.463799 | [
[
-0.58459604,
-1.14647009,
2.2558965
],
[
-0.49151376,
3.1712051,
1.63613596
],
[
1.59844198,
-0.93258315,
-0.0180444
],
[
0.1924234,
1.01301991,
-1.34942114
],
[
0.75851213,
-1.51961062,
-0.35969956
],
[
-1.27485664,
-0.163985... | [] | null | null | null | null | null | null | 3.815443 | 1.77981 | null | CO_1051816826171657422992057 | 10518168261716574229920574910205271474660471648377897685866351336456238890831287451930564398983462022753405094127816850238151400847729657377485162928465973 | 9147359302790985949133931538847567080425544173925944382033587117997458218212346162995085406477799050295385298975341237117374759688247667412355385969693480 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.54525062,
3.111609,
-2.0572042
],
[
-0.33433863,
1.94339919,
-1.30085677
],
[
-0.03221689,
3.22593868,
-3.33180693
],
[
-1.10302382,
3.75054893,
-1.35329818
],
[
0.34088861,
0.93233314,
-1.86301281
],
[
-0.59158716,
1.97125... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_93"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3645/MD_2540864322159459959443645.json | null | {"dihedrals": [255.8, 101.12, 87.01], "hash": "2540864322159459959443645709783689529132019093270889860830832843583788531315531216306738596854191156086807796458543573412004259684166713959848727058191117", "id": "MD_2540864322159459959443645"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000028636521198501531090 | 10000286365211985015310909561880810870086316935490124926951956506678597254995910605831907723910646649259731313248435701532037246591062087598318811216049778 | 2025-04-16T22:03:29 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.184545 | [
[
1.75682354,
-0.41022851,
1.00883356
],
[
-0.50388474,
-0.06415132,
0.95639038
],
[
-1.65869444,
-2.52301368,
-2.22321866
],
[
-0.48650956,
1.20192984,
-1.29435266
],
[
-0.79824842,
-0.3145461,
-2.27592826
],
[
-1.34062836,
-0.... | [] | null | null | null | null | null | null | 5.71912 | 2.086418 | null | CO_1134193544093798593864786 | 11341935440937985938647864750106709672374359197897127904151435725879768621216204703909082496364384701559350914457168568061765280808556074434996877588206015 | 2016305989251890676128113246761872388041768542267128440732331224483309247227619766400693842574926432089985688494977117655773105769176239669304325450132562 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.06473343,
-0.57108069,
2.38797338
],
[
-0.24015202,
-0.57892216,
1.05609606
],
[
0.56658309,
0.63672526,
2.92674195
],
[
0.12971481,
-1.49371086,
3.06063356
],
[
-0.14840375,
0.6347539,
0.33403445
],
[
-0.76774892,
-1.694345... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_595"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8198/MD_1336754479890957978028198.json | null | {"dihedrals": [246.49, 78.68, 246.15], "hash": "13367544798909579780281988728244418234380524334456041072819441341341349023786094513802706593377319332007824357344724892039439424675180807408230057178326088", "id": "MD_1336754479890957978028198"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000023665946730050604771 | 10000236659467300506047711770976877793646462773637231534649075222901338608838322110277078557467528837417314922979249379070175920499909482677444693118913658 | 2025-04-16T19:05:33 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.599612 | [
[
-0.96202472,
0.05422105,
0.88684613
],
[
0.47600355,
2.29141162,
0.35468416
],
[
1.4917732,
0.64827809,
0.84623882
],
[
-0.75738273,
0.72848647,
-0.17283763
],
[
0.57910802,
-2.61085349,
-0.85459184
],
[
-1.26208247,
-1.848289... | [] | null | null | null | null | null | null | 3.394073 | 1.814068 | null | CO_1323431713972364838107209 | 13234317139723648381072096540970516001881782726110715246015778248567735370875150778764670272326127710763178159792343085464404358700657513567180920694725923 | 10815081511614635481079706789066801807487190030481671678196752180373154077127824381947909010559328133239344986013783077234408212598343991186980256267545689 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.93270883,
-0.69299097,
1.90780195
],
[
-0.07083489,
-0.36316295,
1.01469063
],
[
1.35056341,
0.36798841,
2.74271438
],
[
1.31855641,
-1.72331452,
2.08745392
],
[
-0.31049041,
1.08689286,
0.75356073
],
[
-0.79414711,
-1.24689... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1499"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4861/MD_1339063120094406862704861.json | null | {"dihedrals": [260.43, 106.99, 74.78], "hash": "13390631200944068627048611482596814760900492183101234569826826229266470919815674498644674750676611660349511352960824800543231086172734095379194974725353862", "id": "MD_1339063120094406862704861"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000184698462740360853274 | 10001846984627403608532743878418206068893353818799382664190390012674508772901434136780855762915618919222431911507307218334906440615789768845336222805976848 | 2025-04-16T21:29:37 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.416999 | [
[
2.43002224,
1.39346353,
-1.71474106
],
[
-1.89993455,
-1.80566446,
0.27698582
],
[
1.971737,
-0.61354204,
-0.08416069
],
[
-1.0468173,
-0.266509,
0.4761868
],
[
0.46213711,
-2.90187069,
-3.73974465
],
[
2.21911197,
2.10631322,... | [] | null | null | null | null | null | null | 4.756061 | 1.747385 | null | CO_1189470042450995032343246 | 11894700424509950323432463763208473588494235204910480715621106266443317112699074630915378587711346520589549439463143082573092171812656834857172088830657316 | 10001766109562451792690751536439277620897340114367637560206936801208451251438607603995275106169256768230210950203711503589350588014121578437823723033672514 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-2.59165463,
2.32212321,
-0.28717933
],
[
-1.93414671,
1.72946274,
-1.37439252
],
[
-1.78716596,
3.29237447,
0.38436386
],
[
-3.64673835,
2.2916814,
-0.24039807
],
[
-0.50856545,
1.82498191,
-1.50739001
],
[
-2.59763563,
0.859... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_937"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5303/MD_7749033191525272058765303.json | null | {"dihedrals": [139.08, 339.03, 292.7], "hash": "774903319152527205876530348997187357154032525598885620792439577705358895166945573435821045322312757841325451116056517243327859799822683546173482680235177", "id": "MD_7749033191525272058765303"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000528743485420684622910 | 10005287434854206846229108308051457362368511883110483428606148278291425499310855130089166472677766116525948665169146402016619332964252924503402568241281382 | 2025-04-16T16:45:12 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.161729 | [
[
0.77370456,
0.62791599,
1.19421181
],
[
0.61483194,
-1.09624313,
-2.35283819
],
[
-2.56563482,
-1.14541195,
-2.01046108
],
[
-0.09732081,
1.17370712,
-0.58663226
],
[
-3.20097646,
1.3149595,
-0.05696331
],
[
-0.63249598,
0.774... | [] | null | null | null | null | null | null | 6.367132 | 1.998624 | null | CO_2428979526727640195457446 | 2428979526727640195457446724990460398244116958718960491989679796375048946202522206575240358740409452514490666026866715330509273614913258570756172106625201 | 6106715362801038680982056599040076690410892325300943584833293285207123802781726166042751275349685788542835247181013062025372554051313324843020699759517921 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.97429282,
-0.43368396,
2.14723292
],
[
-0.13830002,
-0.28782391,
1.28819191
],
[
1.76890683,
0.72955418,
2.57511435
],
[
1.19072616,
-1.46300724,
2.55678179
],
[
-0.27817516,
0.97353871,
0.67267644
],
[
-0.78887976,
-1.40385... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1501"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8382/MD_1437601205671513937428382.json | null | {"dihedrals": [257.96, 103.17, 49.07], "hash": "1437601205671513937428382069077840437587216949147372914773914100831482774492955088647098899344744701972329935798604548223572771419679912245714242353019818", "id": "MD_1437601205671513937428382"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4917188977820945402743921 | 491718897782094540274392167733269808473215273279942546242473908773832878804138678932799530655029545317377000511676084188722947584461665957114573127596261 | 2025-04-16T16:09:45 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.350092 | [
[
-0.35314138,
-0.54361751,
-0.86064884
],
[
0.27526523,
-2.82379616,
-1.51824078
],
[
0.24185219,
0.08796442,
-0.8784347
],
[
-0.373726,
0.76028363,
-0.14510348
],
[
-0.93507305,
1.88473698,
-2.43840128
],
[
0.14734958,
1.33744... | [] | null | null | null | null | null | null | 5.478495 | 2.066617 | null | CO_6373928427944696707333856 | 637392842794469670733385620361145510180789327478173212615407623119275324194515205014924730747193426258232714765943260912301326531997605718357902158062895 | 11963580832373660463300110425083592422473753006289901723102145417792030131921874959612145492841740630467450878599852591503207059511232813957224846055079269 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.08516353,
-0.82116303,
2.55462453
],
[
-0.28519647,
-0.45771029,
1.26206565
],
[
0.32479386,
0.2043572,
3.45171257
],
[
0.20807627,
-1.89077857,
2.82786256
],
[
-0.21794636,
0.8414552,
0.85395136
],
[
-0.58660572,
-1.4064292... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_619"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0882/MD_6760604967970944827940882.json | null | {"dihedrals": [244.72, 73.97, 278.4], "hash": "6760604967970944827940882833083441541344348979194401613324055790345994944287265084940202752714008382993932439324021356357281735741391189105616903168190477", "id": "MD_6760604967970944827940882"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4929878538438785319539048 | 4929878538438785319539048376297177965667251915558526650171604785476836562403877942085766809131519658805616218901062785244025340150023582677257898548503361 | 2025-04-16T21:57:13 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.878834 | [
[
-2.07236997,
2.3141506,
-0.79133878
],
[
-0.72867802,
0.11870586,
-0.89441562
],
[
1.28443665,
-0.92326607,
0.79032033
],
[
1.92534213,
-2.23887054,
-0.58391249
],
[
-0.19526013,
-2.00163485,
0.10059967
],
[
-0.16785568,
1.250... | [] | null | null | null | null | null | null | 3.350179 | 1.630708 | null | CO_6545164431326980956890921 | 6545164431326980956890921405393449455685923097557892791885429062643115441091188279578042557716679508786908087141858046877535759547111619703029236786587902 | 6132558532601795891273587097193043247514862087581368852850122659111466458832928929299312014421222648845256769044224256928286283814912773146684844950068389 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.38593342,
-1.25328075,
2.64630826
],
[
-0.3779891,
-0.05805712,
1.94586919
],
[
-1.51185316,
-1.57627182,
3.41136573
],
[
0.40281147,
-1.8761081,
2.46968517
],
[
-1.38029383,
0.9416151,
2.27929845
],
[
0.39263757,
0.0885576... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_777"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7090/MD_2776919382751519582347090.json | null | {"dihedrals": [265.25, 56.86, 270.38], "hash": "2776919382751519582347090754281327147875416458736391405066002291624175927657516686490150525979333158447578483797562434823434536391651016375648071589526901", "id": "MD_2776919382751519582347090"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4938951183152427986198947 | 4938951183152427986198947304771584964580141213058000886841999801554219228482033201351218384508058659234170069589036577781236672157340705893954195586483330 | 2025-04-16T17:32:29 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.904352 | [
[
-1.40976962,
0.15671838,
-0.25364127
],
[
1.24659797,
0.58273768,
2.18373564
],
[
-1.40084912,
1.62420494,
0.56734794
],
[
1.34340567,
0.15117054,
0.13264218
],
[
-1.0037766,
-1.60116675,
-3.60563404
],
[
0.26317007,
-0.143306... | [] | null | null | null | null | null | null | 5.070205 | 1.657638 | null | CO_8997199140548285598321817 | 8997199140548285598321817727634675031429026107466945927807974155877301556962815378193396986116388056794369591364938291165901295698616751777066480047697357 | 887933177250620583888642153253678642296096714486597687237907143694816749857189483479388527394480340570009390971514796472062180420167663444739246775995006 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.15319689,
0.02328067,
2.03645705
],
[
-0.4973343,
-0.56856558,
0.96238693
],
[
-0.4699251,
0.98594547,
2.84714283
],
[
-2.2659231,
-0.12899373,
2.14767646
],
[
0.92399003,
-0.29375207,
0.94184291
],
[
-0.92867153,
-1.456227... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1607"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5234/MD_8166850103257635284465234.json | null | {"dihedrals": [178.46, 57.26, 18.97], "hash": "8166850103257635284465234032999406050741895747522045628621594974192642558990673883732360819078400797847602328670634073025533888997170169553397364208507920", "id": "MD_8166850103257635284465234"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4938984549720555580818097 | 4938984549720555580818097592273069898265003206387165668806088572702446167584261819711320672924056374526423587374255076130953989256826780463152504142604811 | 2025-04-16T20:26:39 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.837494 | [
[
-1.29867057,
1.02154436,
-0.23177484
],
[
1.83148865,
-1.81563989,
-0.79674108
],
[
-2.03687914,
0.84677345,
-0.42142332
],
[
2.18158283,
-0.62026139,
0.71225997
],
[
-0.71863513,
-0.60795657,
-1.27068189
],
[
0.76388955,
1.56... | [] | null | null | null | null | null | null | 2.783596 | 1.576793 | null | CO_2647001447631027032665990 | 2647001447631027032665990380555252353273719994142597939503104787205844587975963867142599551012727440186520290544940670169296155438499558306141248384557454 | 7473266586398601870943819120250898152695736679078973713810934136657159656023105663049543306282705036086804004055897433997952263479304367926694599224423266 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.98223356,
0.69946616,
1.35980342
],
[
-0.42896032,
-0.34764365,
0.69495605
],
[
-0.16301117,
1.27726762,
2.36683563
],
[
-2.041204,
1.08850877,
1.07915799
],
[
0.98061234,
-0.73677082,
1.05857541
],
[
-1.06216925,
-1.111817... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1619"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4699/MD_1786790345225619660944699.json | null | {"dihedrals": [132.77, 76.25, 41.76], "hash": "1786790345225619660944699508443285915166847477206147339045644945214179772472193967522187453726668882391000452300768839220414460089814988561622647908461741", "id": "MD_1786790345225619660944699"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005252707038489330189196 | 10052527070384893301891960103682054872015603221766130547881436938180872632674694426220627022442256818774349594460131961314726617651254758063208044333668188 | 2025-04-16T21:14:40 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.011399 | [
[
-1.5106293,
-0.43657673,
0.63791094
],
[
0.92982759,
-1.67013787,
-0.36545005
],
[
0.21094146,
-0.96906817,
-0.09970477
],
[
0.68149526,
0.08853196,
-0.6441909
],
[
-0.75839192,
0.06800655,
-0.9698042
],
[
-1.78618247,
0.24964... | [] | null | null | null | null | null | null | 4.54718 | 1.865204 | null | CO_1228490726543966508552664 | 12284907265439665085526646182306089366694529730086392290428319795062878177594805386086626851689427954637240707457666144199955312403836328658256858950311129 | 6750378428424735883733866233518372853282295409091516675697517330429828915451324443186367403488065733021538299145947452686672232751210698758381571754636067 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.06174952,
-0.3902254,
2.40960595
],
[
-0.29025773,
-0.02417877,
1.07058462
],
[
0.46531511,
0.49130459,
3.39051524
],
[
-0.49482022,
-1.32897434,
2.8063559
],
[
-0.0184004,
1.29646873,
0.70894384
],
[
-0.46254385,
-0.950931... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1483"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8422/MD_2304679585149188654958422.json | null | {"dihedrals": [220.2, 75.77, 82.0], "hash": "2304679585149188654958422182464752338825927665515374586540549580325029552619517708824893947671902013361806291389088852227852465008924789203009165990054235", "id": "MD_2304679585149188654958422"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005725094940119707695504 | 10057250949401197076955048526801558837812316309273523677164291705091130074561092765036997764366417803514557992140664875292372480305306637580894337822704724 | 2025-04-16T21:09:02 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.496665 | [
[
2.48576602,
-0.98493978,
-0.3737069
],
[
-1.20858221,
-1.99982208,
1.86063064
],
[
2.35553406,
2.41264699,
-2.34820311
],
[
-1.36571533,
-0.71107461,
0.89115748
],
[
1.39463967,
-2.67174785,
0.74495551
],
[
0.03550843,
2.38187... | [] | null | null | null | null | null | null | 4.108949 | 2.076542 | null | CO_9997477675345942655166635 | 9997477675345942655166635473234967801705756941180799169749053646109468599215168228409691844006623870824298849032838407889625560596004790688036790746184307 | 9127806194258505633462033112049308519596962947993421128980612847484185815050843069057988847859871763206227238518395496970386756036590812317851815973124929 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.27933765,
2.33612577,
0.08233461
],
[
-0.10237491,
1.57924645,
0.17908736
],
[
-1.19727866,
3.5245968,
-0.54809984
],
[
-2.21447427,
2.00354424,
0.39289358
],
[
1.1250095,
2.09746185,
-0.27391907
],
[
-0.14498876,
0.3102882... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_430"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3383/MD_1441961797558346823983383.json | null | {"dihedrals": [202.79, 67.41, 92.65], "hash": "1441961797558346823983383191284266532357175300713444657010304218503031629663818478575044507931075242894596803057275375685628620979617752382288647062180982", "id": "MD_1441961797558346823983383"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004224572204556831649035 | 1004224572204556831649035053309590548969410631240484130788479592041734274112925001842335597085318618038893813094328397417221667970136807033596409311983203 | 2025-04-16T20:47:06 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.702361 | [
[
2.47838439,
-2.61094794,
-3.36861958
],
[
-1.13172789,
0.8519803,
1.51072996
],
[
0.55597528,
-1.87887026,
-1.91892808
],
[
-1.26374105,
0.32509457,
1.12755563
],
[
-0.59093096,
-1.7927823,
0.22950713
],
[
0.06572785,
1.011646... | [] | null | null | null | null | null | null | 4.930217 | 1.986984 | null | CO_9462969583209089930901720 | 9462969583209089930901720839079558064026192070673017375935794752908464557564007739659895316684659282884006892772277441300002082848809668422133494077453689 | 6440177370220344355982027672711340414862787562927681036999346725343170413948955149869685390350839617997113445076995182007879691637165063245649365331356224 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.02247112,
3.07266202,
-0.98383771
],
[
-0.03199113,
1.69941539,
-1.44900335
],
[
0.90796753,
3.89178502,
-1.67075584
],
[
-0.59481558,
3.50162413,
-0.22531168
],
[
0.92188044,
1.20196871,
-2.35917769
],
[
-0.93477442,
0.716... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_281"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9292/MD_5574345670810946552289292.json | null | {"dihedrals": [146.85, 183.37, 113.24], "hash": "5574345670810946552289292397734346115069718196644816881489696809027392974272684422985886571858878078709139480584355440864603566858638100942835028870025581", "id": "MD_5574345670810946552289292"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003358039992794494281214 | 10033580399927944942812148284675137566162695768176245680914718317058498778320223437255409760387302022068415392607046128905308035939929480005214150274759619 | 2025-04-16T18:08:49 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.172315 | [
[
-1.90738399,
0.70872096,
4.25721186
],
[
-0.50920595,
-0.23052958,
0.05954156
],
[
1.89505804,
0.01717629,
-2.05033724
],
[
-0.00745487,
-0.52433916,
0.56218916
],
[
-2.08217289,
0.23066289,
0.13312621
],
[
3.11895768,
0.99752... | [] | null | null | null | null | null | null | 4.718501 | 2.052453 | null | CO_8230120579436468732663573 | 8230120579436468732663573956321482319217327853215270510283139923828057128411727608633028556198264241082532190820410160892715194670517044624112193183309894 | 6276827296327563820937849765118363777250843687113191175161510709144114228466473520434716892988547613993084077240829556630526524311364291220122908627254528 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.885118,
2.69746759,
-2.03511568
],
[
-0.29750895,
2.03460392,
-0.9108177
],
[
-0.46702441,
2.56448526,
-3.28947917
],
[
-1.70827633,
3.41677648,
-1.91313773
],
[
0.94326321,
1.40021096,
-1.17187154
],
[
-0.81575504,
1.96539... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_56"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5306/MD_5321406050178853676435306.json | null | {"dihedrals": [230.02, 75.2, 88.75], "hash": "5321406050178853676435306304664313537065368330186577230212661606336425436701248699511230227095909050543979817052641257226068377599592477412673383696258996", "id": "MD_5321406050178853676435306"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003581761818410048618500 | 10035817618184100486185003207261314171359407924848057682471429075392223626933708488999752208637240865898623837246717298945957629104433879155243804752119423 | 2025-04-16T18:31:06 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.575249 | [
[
-0.14531612,
-0.42703449,
0.4545652
],
[
-0.99855267,
-1.93852978,
1.21787871
],
[
-0.46396184,
-0.43914878,
2.81411484
],
[
0.01076287,
0.03219011,
-1.01366031
],
[
-0.88517939,
-2.1413006,
-2.97891024
],
[
-0.5897519,
1.0161... | [] | null | null | null | null | null | null | 4.835158 | 2.194394 | null | CO_4583819788526975309294750 | 4583819788526975309294750438978098277775292994106208766554100772216550778143195349100988704780381188299856203645095032361598959300878456064255047815177323 | 12210773925739293213513443739984083102959011070748849875871007647435257130730680964448082601789498813084398422792764248704608611083663422308823974666558269 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.23205167,
0.04062248,
2.26046777
],
[
-0.17290524,
-0.27064449,
0.91194988
],
[
0.04329951,
1.34662261,
2.63968915
],
[
-0.46904222,
-0.65017097,
3.09586321
],
[
0.1561216,
0.76910495,
0.0404844
],
[
-0.49336888,
-1.5600224... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1565"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9851/MD_3696818621245700505399851.json | null | {"dihedrals": [231.7, 60.84, 21.25], "hash": "3696818621245700505399851427308570033764780392300708117230481760537041584687862388050647605348268574725389973025988071167447971674581768638960784856927873", "id": "MD_3696818621245700505399851"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003529839976466945377885 | 10035298399764669453778853736241168502201481081600388908772377823528058960296389475037024238112599590794353140805633579994810234317525628874018276404870204 | 2025-04-17T17:45:49 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.650627 | [
[
-0.15484208,
0.69432497,
-0.39133443
],
[
-0.13471526,
2.38050185,
0.34195353
],
[
-0.11853664,
-1.8063085,
-0.84142422
],
[
0.6614783,
1.1572183,
-0.21943138
],
[
-0.76026907,
-0.86488637,
1.55958227
],
[
-1.40843462,
-0.6161... | [] | null | null | null | null | null | null | 4.15355 | 1.74797 | null | CO_2556929054147338350084971 | 2556929054147338350084971505956229420576980856792837038032545568626475415028138729804234011838970480291164341362539886516035667856627364240671852201164794 | 7248193507907500967571649068937834742546322671695658926123082314059603242203104069528516550649534198069127437922067849744213863500488178928127321331273043 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.57614443,
0.31960956,
2.26319351
],
[
-0.1786778,
-0.22838043,
1.04227094
],
[
-0.32473392,
1.73609199,
2.53746164
],
[
-1.1601988,
-0.37058481,
2.92806159
],
[
0.49044715,
0.71692682,
0.15423569
],
[
-0.4505594,
-1.4792246... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1556"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8646/MD_5000767312862528576778646.json | null | {"dihedrals": [219.67, 59.83, 78.19], "hash": "5000767312862528576778646706576361947117685242096821312167887412260837403121896966265363193584832351952684531237475160105953154355445699866618411775470320", "id": "MD_5000767312862528576778646"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006097839362949726664614 | 10060978393629497266646141085227179699461103240180670153147682077680464410514601180062003555491732045403054669566092944589406062492161073046583931747847745 | 2025-04-16T17:23:23 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.881226 | [
[
-1.45062361,
2.38482063,
0.46897448
],
[
0.57186298,
-0.91034495,
1.24777083
],
[
1.10326873,
-3.33416837,
0.6465313
],
[
0.47002965,
-0.59411994,
0.1819477
],
[
-1.00213108,
-0.08320407,
-0.08946815
],
[
-0.27367106,
0.312916... | [] | null | null | null | null | null | null | 3.570978 | 1.530906 | null | CO_9095030982250853258445820 | 9095030982250853258445820235892147503805018149217058573239078752791931255942021237241172802949145126774122947601919070316197588115895906287704562097882004 | 9066700079191990031651539408490090443576432608961518134739577193290885233552630332132902699282667920247142299157636546905410082795674329378256234068038062 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.05881019,
-0.77026329,
2.50647889
],
[
-0.63349548,
0.31181612,
1.82378862
],
[
-0.32919301,
-0.76568757,
3.890789
],
[
0.52048422,
-1.46676676,
1.93816786
],
[
-1.50080641,
1.22355159,
2.51156023
],
[
-0.34457377,
0.576093... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_767"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7359/MD_8416960001087790709427359.json | null | {"dihedrals": [226.73, 90.94, 278.7], "hash": "841696000108779070942735984590634273481892325043831264933482119123008558826592636566024202493282921638792426017456914333069634845620244757579204830889117", "id": "MD_8416960001087790709427359"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006443220858585058159612 | 10064432208585850581596123476780883366720758824373906011865564849141915993498183770278882560758585661643057654336549272973285830659629516591459216521663008 | 2025-04-16T16:26:36 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.256376 | [
[
2.22477951,
-0.45309504,
-1.21518834
],
[
-1.7626054,
-0.51548102,
0.778024
],
[
-1.40109883,
-0.21408298,
0.23863741
],
[
-0.47353949,
-0.03805803,
0.08178536
],
[
1.1976035,
2.62233238,
0.60976891
],
[
-0.05841709,
0.1872950... | [] | null | null | null | null | null | null | 5.522192 | 2.060571 | null | CO_2872487115059844251340763 | 2872487115059844251340763485689240408132356242713852936965344331269960616859932342797965455987328996998350440476531104056663218313659919100337658841895474 | 9796198914782309511715317957579588028678597328633958960584926282889669140348437136341769595873877793570841463532173780363133682437162132981166428982767568 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-2.2234822,
2.45263129,
-0.33495453
],
[
-1.65205036,
1.63704818,
-1.33746507
],
[
-1.47538682,
3.56361337,
0.0654963
],
[
-3.12773514,
2.16991588,
0.16652079
],
[
-0.40104283,
1.88306309,
-1.88559613
],
[
-2.29674102,
0.53820... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_982"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5232/MD_2836755744830401086645232.json | null | {"dihedrals": [194.57, 265.56, 19.23], "hash": "2836755744830401086645232540445804004900571460041916891214314678287744115991446728452965269880706725474257390507549375820277792391750299395750078584390064", "id": "MD_2836755744830401086645232"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4965056642456508957386765 | 4965056642456508957386765003728570250485348261381825761625288985771041019980473384028075866134718039110821319844092700291985787304093535458125792191753676 | 2025-04-16T18:55:55 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.2484 | [
[
-0.51430846,
-1.22144891,
-2.0062015
],
[
0.44619919,
4.41377221,
-0.08063252
],
[
0.16736915,
2.45898664,
2.27926116
],
[
0.07560417,
-1.65196439,
0.30913523
],
[
2.06658332,
-2.39822308,
2.73914357
],
[
-2.57726353,
-2.43667... | [] | null | null | null | null | null | null | 4.437001 | 2.119799 | null | CO_5676777984824168234744093 | 5676777984824168234744093643731217634206455888280749919288321258588991258261976154305629220243845513098801768681678587062733186614485260940709817059294346 | 11033277045002686146557010879878489541160560091315364158712181437535693825777842419484338195735337968118399110349022472299764544174346810752902950274873550 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.4666389,
-0.24054008,
2.38920319
],
[
-0.05828337,
-0.02554252,
1.14424076
],
[
1.09593554,
0.75055632,
3.03565305
],
[
0.43022683,
-1.19043625,
2.83224692
],
[
-0.21527655,
1.32417848,
0.62120844
],
[
-0.444539,
-0.9327166,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1489"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6848/MD_1567114719156737438986848.json | null | {"dihedrals": [244.83, 105.7, 62.07], "hash": "1567114719156737438986848368365338207529548598921799199940378992805779074326858028524394771889362086872272363796078707558124659158519487077351247346860168", "id": "MD_1567114719156737438986848"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4952145790401803599177457 | 4952145790401803599177457591301462463364861720577183910086011741715219599631668405526587149788975918679008709786591126708343615789790855501656676886994034 | 2025-04-16T18:09:29 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.15238 | [
[
2.47188181,
-3.51741928,
1.49114674
],
[
-0.19788957,
0.30127914,
1.44056607
],
[
0.55187152,
-0.1315878,
-1.06938914
],
[
-2.01604902,
-0.58522245,
0.34377835
],
[
0.68262358,
-1.84140095,
0.87839146
],
[
-1.29104895,
1.13380... | [] | null | null | null | null | null | null | 4.55038 | 1.95655 | null | CO_1148552859570089758568938 | 11485528595700897585689381004008788712259096100967771261115173139619081687797745011567956069807169386990205955582612754492693179021675033785141145764771437 | 4351473501364911690063050292897561280845194103015476012820309827876388849295008046198305489434143520828191547606931191420697576063939640385136272111021582 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.46559445,
2.60883087,
0.05271805
],
[
-0.57401886,
1.50903926,
0.29000196
],
[
-0.98148616,
3.66994978,
-0.64701827
],
[
-2.30852855,
2.77263771,
0.65046501
],
[
0.82472887,
1.81137216,
0.13595071
],
[
-0.75838559,
0.301979... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_416"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7414/MD_4916332789383985936097414.json | null | {"dihedrals": [204.07, 60.05, 82.99], "hash": "4916332789383985936097414589942686841963553031063277514853835255431287875798422168407324336066203746620556274641449632983597593453549875782315323017672192", "id": "MD_4916332789383985936097414"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4952417720348875558343696 | 4952417720348875558343696939511252018505325435409339083065154390875661350546402640847713839400660275895552432329535862232510262636410604634068694028728811 | 2025-04-16T17:30:38 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.438931 | [
[
-0.1498094,
-0.03790269,
-0.37277698
],
[
0.17218071,
2.93776039,
1.63293193
],
[
-1.71899063,
0.64874528,
2.58500342
],
[
0.82251545,
0.57042349,
-0.85052014
],
[
1.98744428,
-1.4392759,
-2.88897887
],
[
-0.69639473,
-0.97635... | [] | null | null | null | null | null | null | 5.906763 | 2.080755 | null | CO_9021076039851215601375647 | 9021076039851215601375647891020978004985697906964184527708059631598583994352528218649549378505817343099980289193032764141061793046913641687884846376615157 | 10805935415272366027660608003625058700639290219228752748494271943484497199185171748746895508667801741134845143317517750162197990673736115910245881893773168 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.97697488,
2.79896534,
-1.60323727
],
[
-0.78602936,
1.46093289,
-1.97669949
],
[
-0.54900046,
3.81357482,
-2.46920243
],
[
-1.49871422,
2.97451269,
-0.64105111
],
[
-0.20116776,
1.26209113,
-3.20546497
],
[
-0.8780474,
0.51... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_143"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4652/MD_4970469721701785169024652.json | null | {"dihedrals": [172.45, 178.74, 107.0], "hash": "4970469721701785169024652081784834435163363777121965734729655849440567183572144081295791037858298261558132213323269307748354666353806360891838485601619372", "id": "MD_4970469721701785169024652"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4960590548997719588550834 | 4960590548997719588550834424282192196885280258921736780462059503790111073956971576035747337529675416254337513125732849217121741430496779621521805804036222 | 2025-04-16T20:57:06 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.272092 | [
[
-1.60384526,
-0.49257188,
-0.22127632
],
[
3.67663059,
-0.20676443,
-0.22750091
],
[
-0.79819324,
1.52789249,
1.37316943
],
[
-0.34970346,
-0.00186359,
-0.12555642
],
[
-3.41475282,
0.18964615,
1.73156755
],
[
-0.83536584,
-1.... | [] | null | null | null | null | null | null | 4.087974 | 2.118359 | null | CO_9054431966521266657312446 | 9054431966521266657312446502774288622346341212036120133929944506346550326986736603823244301836729563410974364728319036761964392474020191438066719356480839 | 846419201350008670085488101364726874487707110143320299559430223337519483711935478815741838315660719345641709733931299844629775352320801760118038772437739 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-3.44742518,
2.09920998,
-1.30035994
],
[
-2.30257904,
1.68139221,
-1.82916669
],
[
-3.41645826,
3.15755724,
-0.42188832
],
[
-4.35365046,
1.5570986,
-1.51857304
],
[
-1.06449639,
2.34752117,
-1.48911892
],
[
-2.09339359,
0.57... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1936"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3202/MD_1444276084735977477413202.json | null | {"dihedrals": [79.59, 54.15, 248.81], "hash": "144427608473597747741320221041721530760840424028919436648623195751523840940196308241163434216852289448260960621052110069291471850959845074884069019995666", "id": "MD_1444276084735977477413202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4942345729198219930219362 | 4942345729198219930219362838820514685953533045401133335267886255694693275025105017390014010613430052512824119842356885831500346170514808735837838670833052 | 2025-04-16T21:43:25 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.361202 | [
[
-0.81848881,
0.13698825,
-0.61705412
],
[
3.29634015,
3.2783531,
-0.47304676
],
[
2.71890541,
0.80050659,
1.56729881
],
[
0.3613851,
-0.22423526,
-0.60082444
],
[
-0.18709374,
-1.05284354,
3.64617309
],
[
-1.00751092,
-0.03909... | [] | null | null | null | null | null | null | 5.136307 | 2.249252 | null | CO_6164167858922476666642927 | 6164167858922476666642927036338456703648994270016105017399075289745744446826236857063526410325813292678948165855676321791305062052820762169576000652311477 | 9443484245911061082440120087794477562484164834176048910493592471274001292735572758329747741595665205158068254628124872342488807468234648685240091951565934 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.30010424,
-1.3806057,
1.61187147
],
[
-0.61323323,
-1.05488777,
0.46351345
],
[
-0.73700641,
-1.07452718,
2.83534157
],
[
-2.34617761,
-1.70030323,
1.6669538
],
[
0.68974535,
-0.31312237,
0.58660994
],
[
-0.97680863,
-0.909... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1680"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8785/MD_1809396364747786638148785.json | null | {"dihedrals": [201.19, 64.84, 29.32], "hash": "1809396364747786638148785439792509374628641005189600092041121403799728318228861171080109846201623343545581190165870584055175086602256084683669475396617776", "id": "MD_1809396364747786638148785"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4971902132608066746522171 | 4971902132608066746522171930989118765001358927950898629234009839544517291195080377456418048820681939486733288467742068274424872201632934536781640963175236 | 2025-04-16T19:49:39 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.482157 | [
[
-0.35085644,
1.68352125,
0.03494859
],
[
-0.52544231,
3.31113347,
0.76345124
],
[
1.3366045,
1.07711898,
1.41518242
],
[
-0.23708685,
-0.55237727,
-0.18668749
],
[
-1.95521213,
-3.68442021,
-0.72983092
],
[
2.09530378,
-1.4955... | [] | null | null | null | null | null | null | 4.234437 | 1.948403 | null | CO_9395401622905547697591167 | 9395401622905547697591167217922541978213327180809380231536424393431899383326514555107169056806483152177075780466602499401113565515849308837682544499612965 | 9836777504754667603732255895059765635400263917408838028027917786494347572835246696639001879036701507084805816831202879055233762157065915327337958554053382 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-3.50935104,
3.27869043,
-0.02433244
],
[
-2.68885736,
2.38660469,
-0.68280094
],
[
-3.15058648,
4.65748932,
0.05209374
],
[
-4.45602184,
3.01191686,
0.42408546
],
[
-1.40557804,
2.97165402,
-1.09887835
],
[
-3.17570229,
1.129... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_2086"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7622/MD_2518020248264327521427622.json | null | {"dihedrals": [73.54, 190.08, 217.27], "hash": "2518020248264327521427622976533178761433832847533917653524658912605722197188185526691553943584654536009458129753082139598773296668677533660668694312330961", "id": "MD_2518020248264327521427622"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4980625871716070249090276 | 4980625871716070249090276202189823891945407139887199598811232815705465573273504157080164747375652697234445955348140149540083881062809609543258141188033682 | 2025-04-16T15:43:19 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.536945 | [
[
0.70182941,
-1.04137289,
4.5381005
],
[
-0.19453764,
-1.33397658,
-0.91329087
],
[
0.24962685,
-3.79819023,
0.93137329
],
[
0.11280622,
1.4009028,
-1.55722802
],
[
-0.19459529,
2.73264687,
0.41933177
],
[
0.47987346,
-0.479415... | [] | null | null | null | null | null | null | 4.708649 | 1.940175 | null | CO_6572655244200872346350852 | 6572655244200872346350852603157182524367782509962139613850323474259758199421152305701031885024763928588384959345350628367045775446397508337711769168368145 | 11842404076195001369827449982265471462255752107771207642371345926208179437153109717144423591978820301938555081861091624472584389436457012467390891063984626 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.24893815,
0.01184253,
2.43115209
],
[
-0.27375216,
-0.19669148,
1.22427795
],
[
0.59821907,
1.30215586,
2.90984265
],
[
0.27501014,
-0.85790434,
3.20233155
],
[
-0.28368616,
0.89293356,
0.35100899
],
[
-0.59570929,
-1.465406... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_603"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9474/MD_3324293698131872328659474.json | null | {"dihedrals": [243.22, 70.64, 258.49], "hash": "3324293698131872328659474069693174101383369076109225930751432645331060537351378090571907468668017779192110279547645719572569342903478442284909559001451180", "id": "MD_3324293698131872328659474"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4979571120362974969045631 | 4979571120362974969045631807156803385476110437858521614797467403678612918643576167259054348776440199136619599030373008058488323996140841027868343091453032 | 2025-04-16T17:49:49 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.635602 | [
[
-1.70484645,
1.0735658,
0.18654382
],
[
1.80649424,
-1.57432243,
1.0266845
],
[
1.31940919,
-4.84994318,
2.48847683
],
[
0.59063837,
-1.27793531,
-1.02891317
],
[
-1.16361939,
1.27495996,
1.87479127
],
[
3.68167581,
0.84461473... | [] | null | null | null | null | null | null | 5.608503 | 2.171929 | null | CO_4977958547421052021227389 | 4977958547421052021227389695344349333384949147802644664681270803067020453544684398811755305570992794141048175301520611293249743888950115894337803477646465 | 5318164901880946381370362278531978414201623254004087541702485978963108289319114574240703414702656467547800238497382497409160421270576160748864846004187903 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.25172893,
3.16302915,
-1.95210517
],
[
-0.20363064,
1.96204317,
-1.28813334
],
[
-0.04350436,
3.23096626,
-3.36848043
],
[
-0.62330125,
4.06806225,
-1.35395703
],
[
0.53511047,
0.86477544,
-1.93866852
],
[
-0.55306991,
1.80... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_91"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9836/MD_6353343402574033980229836.json | null | {"dihedrals": [249.74, 111.39, 71.68], "hash": "6353343402574033980229836439343333950701288990192517681938854845342954657620054114537811571797213399648423991468236530595182725922555577998943023889136547", "id": "MD_6353343402574033980229836"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1008253712260129960458834 | 10082537122601299604588348518182045118703893529164447119004960518129749361734309840205753163682974245537572485576076647504917399956436903072120855592679736 | 2025-04-16T16:48:30 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,658.978956 | [
[
-0.28917482,
0.66366036,
0.42507482
],
[
1.94717716,
1.13965859,
1.05101624
],
[
-0.02365757,
-1.06630743,
0.29036492
],
[
-0.6139462,
0.72231109,
-0.25434305
],
[
-2.93256254,
-0.61665629,
-3.35469463
],
[
0.58243027,
-1.6722... | [] | null | null | null | null | null | null | 4.893432 | 2.170506 | null | CO_6925188809965700466568844 | 6925188809965700466568844406183066521926396461932725734977251783579247374726623386714968632791575329159992979053863402552405805271450467118508764641674975 | 11023836826072587041971265448559743839953588188137836273451156060496358628033966923028794757823232745375717279269350852320162574063193556181386022331023324 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-2.8398072,
2.6317868,
0.3397327
],
[
-2.23783134,
2.24049339,
-0.82745406
],
[
-2.1398139,
3.2360895,
1.418462
],
[
-3.87641343,
2.40417509,
0.50565413
],
[
-0.74186583,
2.25694203,
-0.76203853
],
[
-2.97138683,
1.95659686,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1089"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0043/MD_8639950014540123509850043.json | null | {"dihedrals": [137.04, 302.99, 280.0], "hash": "8639950014540123509850043320269912658042971893037441661219824248287240751785473042340565034996767059151976564193949020369855127099874193237229573842908213", "id": "MD_8639950014540123509850043"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1008571326059986395433828 | 10085713260599863954338287935525894834573467414502255519950827600124838241250806700294945576302622765603365434590863457415353664050473862292833458601907840 | 2025-04-16T21:12:08 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,660.036063 | [
[
0.52051368,
-0.4981056,
1.20641106
],
[
0.11942696,
-0.32476638,
-1.52654778
],
[
-0.40485796,
-0.45251099,
-0.11968515
],
[
0.25048258,
1.06869102,
-0.00449509
],
[
-0.2082446,
-0.66568879,
-3.35519058
],
[
-1.4968876,
1.5945... | [] | null | null | null | null | null | null | 4.210785 | 1.44305 | null | CO_1095858375531537791035724 | 109585837553153779103572487681145076039822909808109503870685781867777045112077550104105877563711403479995120923813455693630884042727998119436444644269645 | 8170027933412172354853999832667368480217444621992411585849017660076510580411075093138730657103829095189003728788905844807814064813802057063057467133238697 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.02829737,
0.31369722,
2.72806512
],
[
-0.34954862,
-0.11274431,
1.47489787
],
[
0.49691252,
1.61852366,
2.90466155
],
[
-0.11926704,
-0.49888076,
3.48555496
],
[
-0.13205601,
0.85080746,
0.44130911
],
[
-0.62946125,
-1.4902... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1525"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1990/MD_7273572104218063738291990.json | null | {"dihedrals": [246.87, 76.39, 96.16], "hash": "7273572104218063738291990234340898385342204142336233769377929116320495171540896860526396075645595010857357812466855458334312575729306160200712467502454203", "id": "MD_7273572104218063738291990"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1008703349692643841109886 | 10087033496926438411098860063344512393441161820919798360461953211232073489475752863409239550818070653343522623878627100250036409912052101675673148462802008 | 2025-04-16T18:57:59 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.767582 | [
[
-0.25160476,
2.94237594,
-1.19518375
],
[
-0.9610554,
-0.62923379,
0.36567543
],
[
-0.05260449,
0.4455825,
0.59715561
],
[
0.57136375,
-1.47221568,
-0.73935748
],
[
0.6090069,
-1.97871353,
1.13497903
],
[
0.89337542,
-1.036142... | [] | null | null | null | null | null | null | 4.593226 | 1.867503 | null | CO_1026229458685089113094064 | 10262294586850891130940644032534786375839959595994271625034874250623466097755411987721834302036585212492220885345269116291838042312048065743913882875512789 | 348183060985997536554729177368366725378232654342462220065280817319716684116668672461496414816999225069774555999075530379881789081379018665586664510380197 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.33203969,
-0.61893113,
1.15770931
],
[
-0.31648578,
0.47308434,
0.54099689
],
[
0.64608005,
-0.52026683,
2.50306327
],
[
0.79245182,
-1.29291185,
0.50086466
],
[
-0.88189109,
1.49713462,
1.37371583
],
[
-0.65293429,
0.613258... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1298"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8964/MD_2322849960503190736878964.json | null | {"dihedrals": [231.7, 60.25, 58.96], "hash": "2322849960503190736878964230985704675922347303959070907827495247640664876307053508787637929826350448588566344999139157192719704732865932762241984295091492", "id": "MD_2322849960503190736878964"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1007463567596777793496547 | 10074635675967777934965474072589856720156913063818270809795448941411110917107129488793143697166100092672211857815565458982911533117122741758939918368861438 | 2025-04-16T15:43:54 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.567842 | [
[
0.03010391,
-0.13011222,
-0.39780999
],
[
-0.83048386,
1.53668485,
0.58005852
],
[
0.61742842,
-1.01486767,
1.59011622
],
[
-0.35589716,
0.31697601,
-0.8196183
],
[
0.17295875,
0.0198508,
-0.05181637
],
[
1.29171288,
-0.063698... | [] | null | null | null | null | null | null | 2.593388 | 1.338186 | null | CO_1168723124054541556232635 | 11687231240545415562326359922074573746698043326800640438548583533972043749245586884524280636068926429253265900931821157114011970411615880975554994708942987 | 8462327859624236901898231317048600658935167323811113126095678500373057026784430448177624499802863928270939901977693901495304667839429537852147853148025293 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.0873591,
-1.20366862,
2.55071247
],
[
-0.29669389,
-0.45201252,
1.42082522
],
[
0.54586236,
-0.55698039,
3.70773336
],
[
0.13636613,
-2.29850476,
2.64088141
],
[
-0.30947393,
0.99908664,
1.57667446
],
[
-0.76189561,
-0.87313... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_529"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5712/MD_7881299251187668943905712.json | null | {"dihedrals": [234.7, 108.45, 254.82], "hash": "7881299251187668943905712797461569034681303348938948940034728784684011021093729424489024448808671373128310936410133263886544073631248574108683389935295461", "id": "MD_7881299251187668943905712"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1007348664296310139354302 | 10073486642963101393543021368014642623186555404694429293452914351612868656172762528932802396166583714356179681612473237587259893651436855493476552000926112 | 2025-04-16T21:37:22 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.644114 | [
[
-0.87948554,
-0.9875179,
-0.05798339
],
[
-0.75754732,
1.78285864,
-1.01849777
],
[
1.50450924,
-0.28862227,
0.45211844
],
[
2.01142269,
0.55521662,
0.60817483
],
[
-0.28279642,
-1.53016667,
0.42614575
],
[
-1.09952207,
-1.430... | [] | null | null | null | null | null | null | 4.74568 | 1.936066 | null | CO_3559835387684273991707146 | 3559835387684273991707146139542344127230588120316242450403680520444210647536521541684128690052747707128757672869862655652539366926666972809210483299227346 | 12469446190212674062478350553862649299547660630166189768401187001085091996601100709215510170578326465198607068827677543112070431317395444331907265971804387 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.59083255,
2.99623063,
-1.56818674
],
[
-0.64459224,
2.1460479,
-0.95178809
],
[
-1.15940434,
4.25258358,
-1.9981849
],
[
-2.66793276,
2.64503825,
-1.81922195
],
[
0.69169595,
2.63470978,
-0.84826847
],
[
-0.8593272,
0.85718... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_384"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7997/MD_6380307151423493106167997.json | null | {"dihedrals": [158.29, 179.27, 96.61], "hash": "6380307151423493106167997069706886822989085345854396882388968127578089651370332309066004277019798759605576689433029854968707188583914082560063035526850777", "id": "MD_6380307151423493106167997"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1007347372269098239028654 | 10073473722690982390286545857019494908464093167699502114510458314093496820780048463752492821070775879191561693020847900061741614805020330798494983796406197 | 2025-04-16T18:36:30 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.355364 | [
[
1.0949361,
2.0345663,
1.34827121
],
[
-2.0458019,
-5.8343408,
-0.59645727
],
[
0.80055493,
2.79493892,
3.19105656
],
[
-0.29589794,
-1.2035518,
0.13433001
],
[
1.66911859,
1.78242184,
0.06072048
],
[
0.31758671,
1.97474135,
... | [] | null | null | null | null | null | null | 6.211328 | 2.182326 | null | CO_1103638095564581069784667 | 11036380955645810697846672128167270506476460450651168133831826577165277350173854340264322016285016208523026653539524740832902073417618811479318256761668824 | 4556373578165205962241063058123947254229493296777636723411730353081955465167012437883867773172571371694797160600659848559503907665330927408253285113374839 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.38098724,
0.20994615,
2.20355962
],
[
-0.35147282,
-0.06104309,
0.87989998
],
[
0.4281698,
1.28366573,
2.52002962
],
[
-0.9644229,
-0.18347003,
3.00307955
],
[
0.18087225,
0.66329421,
-0.11440712
],
[
-0.67837903,
-1.389528... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1562"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8940/MD_8679019034923059346638940.json | null | {"dihedrals": [211.62, 68.87, 42.59], "hash": "8679019034923059346638940834343379449828740425344967454446149687246077661119834775292180394395045812767573986249095196944348337749498731230210055892034666", "id": "MD_8679019034923059346638940"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1007572902209857562476882 | 10075729022098575624768823265517825777176011652777803727413754292401226842894523474278515357755213046858108181618247599379284221556146884331771019429344451 | 2025-04-16T20:58:52 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.386327 | [
[
-0.59133368,
-0.60451125,
0.44480225
],
[
-0.17169468,
0.73574335,
0.50701439
],
[
-0.93113362,
2.62467594,
0.16620929
],
[
-0.2549204,
-1.28235851,
1.19133437
],
[
-0.64392131,
3.85238997,
2.62422146
],
[
-0.2177571,
-1.36747... | [] | null | null | null | null | null | null | 4.886961 | 1.948057 | null | CO_7458681876245475291562152 | 7458681876245475291562152978165138100602463576451112519602930303095981642367518349713710312635396866677281654712572646577093101271630468917430131824726510 | 1716673013115883892884876993196172424684813905029861148026312060660170386878744311981544677482004036642112574750801820060775191400677005846160219484426947 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.02258818,
3.17779981,
-1.14727097
],
[
-0.90686699,
1.89495427,
-1.68912177
],
[
-0.45780018,
4.21652365,
-1.81127293
],
[
-1.65719117,
3.58978928,
-0.3830629
],
[
-0.32561819,
1.67909131,
-2.95972558
],
[
-1.35854153,
0.77... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_134"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6873/MD_4599431270350259196576873.json | null | {"dihedrals": [157.08, 204.44, 143.66], "hash": "4599431270350259196576873731558754174937271847709250185527072402753377738458982736158585253947437932038967506406009141360915783621822787115699698435971333", "id": "MD_4599431270350259196576873"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1009666165142274248938323 | 10096661651422742489383230252295613461827058780661326529495458786707153020135184407615276391326127101018865349917401776995295061035376271510898978226336864 | 2025-04-16T16:07:38 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.875888 | [
[
-0.27572524,
-0.9702436,
-1.15939715
],
[
1.46603951,
-0.21346312,
0.78238521
],
[
-1.13650073,
0.39256072,
-0.83568355
],
[
-0.7741811,
0.04694524,
0.3794055
],
[
-0.69418924,
-0.53924832,
-0.59714288
],
[
0.04287628,
0.59897... | [] | null | null | null | null | null | null | 3.721345 | 1.441714 | null | CO_7536558389077625812768290 | 7536558389077625812768290081431675094279001078988088664677225930763063934730540160203943352060041091603565386071351407008449443125124397592704850204458913 | 9016931370957378558054678110346960591969965837388905636794349952807166721467611548309492400112694741079340488062880197086693028826301504414206991071712579 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.85627993,
2.23146077,
-0.16396089
],
[
-1.67375949,
1.59635853,
-1.3706526
],
[
-0.73009452,
2.39989299,
0.62145494
],
[
-2.82160287,
2.52374828,
0.17381631
],
[
-0.29692474,
1.43099164,
-1.82022695
],
[
-2.60293457,
0.9476... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1012"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8388/MD_7887770926352256363378388.json | null | {"dihedrals": [179.38, 296.84, 307.5], "hash": "7887770926352256363378388239453598620522426569899324053793354980595226335197451773926257757964218668423579590085530906514552381887444557146737827224015684", "id": "MD_7887770926352256363378388"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4986368897649666452386876 | 4986368897649666452386876846730388058089430107171184817017334449263876406821781373683227614573956696623478522875277489869404539824226791942344268564392726 | 2025-04-16T16:52:33 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,660.006989 | [
[
0.11712567,
-0.79737107,
0.72187421
],
[
-0.33753542,
-0.13342659,
-0.54752231
],
[
0.15419887,
1.31794552,
-0.64083085
],
[
-0.41473319,
0.741272,
-0.51017166
],
[
-1.39357629,
-0.12706374,
-3.29537359
],
[
0.31987607,
0.9102... | [] | null | null | null | null | null | null | 3.58018 | 1.572376 | null | CO_5099023934776340207015452 | 5099023934776340207015452019707663393745204746867367820850108621061077309550603332952432389399241204010849177723674381829387278670219880522746383769992756 | 9190644261491744511716657778149865526323957325147091111086915711438500825630982745196473804867782146954596625096950769378006992116079231886686527276720515 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.29473382,
-0.8725247,
1.92506023
],
[
-0.27773149,
0.25677309,
1.34961415
],
[
0.34961508,
-1.01112427,
3.3554602
],
[
0.71914697,
-1.75190755,
1.41156642
],
[
-0.77923494,
1.29999865,
2.21558033
],
[
-0.46717917,
0.50541357... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_504"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3851/MD_1200653895784326147813851.json | null | {"dihedrals": [222.2, 85.93, 275.65], "hash": "120065389578432614781385180651259736781182499698730906322592619685352488123879714290598884208217050318910579418518071127334660277368013101826968300003583", "id": "MD_1200653895784326147813851"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4438070144859260431627525 | 4438070144859260431627525992739154401923045323797240838260946248406374355264971705807452843536155219964832721393499617239725400876291176013722268390224860 | 2025-04-16T18:16:41 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.262154 | [
[
-0.85800062,
0.05805916,
-0.63836873
],
[
0.52676923,
0.50291952,
-0.56508432
],
[
-3.06841228,
0.89868226,
0.6887507
],
[
-0.13390528,
-0.28197094,
0.95302329
],
[
0.04784578,
-2.27882556,
-1.02996338
],
[
-0.54705919,
0.5910... | [] | null | null | null | null | null | null | 7.431696 | 1.877897 | null | CO_6818559295910243088776313 | 6818559295910243088776313733806547249613621323804106129828368530347377080755258965260884218739803143836361948308536035618079756083076550900830323891846549 | 4062153644217225462893126907085282639319003416300950276061867422373581185658027934607868436693921914557285791027556353799249017294277588422824864209466085 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.66452778,
-1.0784124,
1.94581665
],
[
-0.91077132,
-1.29287609,
0.85898884
],
[
-1.08781577,
-1.24484744,
3.2083085
],
[
-2.6774863,
-0.74559836,
1.71477568
],
[
0.49171341,
-1.44079548,
1.07311087
],
[
-1.34769286,
-1.2681... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1693"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0058/MD_8748634407861390460800058.json | null | {"dihedrals": [191.06, 67.18, 3.05], "hash": "8748634407861390460800058776150523828142488975093877897319693961374716492142779746059489907568644817380160164762411052862114389966912772089709791136325159", "id": "MD_8748634407861390460800058"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4437044353489393190814817 | 4437044353489393190814817288476564621565219794863029542048919635652565314218711973279698366708694500290242031980698874846771604000152800056252581183111511 | 2025-04-16T20:26:39 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,660.02337 | [
[
0.40792105,
-1.85446542,
-0.56382639
],
[
-0.16603763,
2.48093243,
-0.1851369
],
[
0.78703456,
1.70817169,
0.27316916
],
[
1.09518661,
0.41974398,
-0.92412124
],
[
0.10692102,
-0.91256461,
-1.76301696
],
[
-0.69691421,
-0.5145... | [] | null | null | null | null | null | null | 4.916032 | 1.732719 | null | CO_6632185143456458097687798 | 6632185143456458097687798001586266749684115757921274669575951069754457258468384995640263163778618506190611601056643822273334443420775408865443576348642027 | 7620993600279450669139258699671752986530577654673984976757286978658952785408710909311092790753283834410247902865116482515562078467385227951205310159413445 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-2.52208192,
3.04764317,
1.1343042
],
[
-1.79808658,
2.21142297,
0.22825078
],
[
-1.99224739,
4.31472656,
1.28792081
],
[
-3.40279552,
2.69482389,
1.75026604
],
[
-0.73763501,
2.82615152,
-0.53334498
],
[
-2.10603719,
0.972299... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1180"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6229/MD_3103597262253468506916229.json | null | {"dihedrals": [202.25, 173.99, 214.11], "hash": "3103597262253468506916229074084687834118032626804501736135907622282411870143296844741444740149550536414638144007005390601196075542592991885754290183856439", "id": "MD_3103597262253468506916229"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4436784630771651034742964 | 4436784630771651034742964771652800166937711045239469436922401321658422536828934938937767778378268757409598642730779608151843910010389352955850121054445042 | 2025-04-16T18:57:08 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.058017 | [
[
2.79064704,
0.2071228,
-0.47038657
],
[
0.09382607,
-1.40594239,
-1.75901472
],
[
-2.87889174,
0.90543163,
3.63864019
],
[
-0.63492497,
-0.13903005,
0.3679664
],
[
-1.12623094,
0.1942594,
-0.29693082
],
[
-0.58846684,
-0.99524... | [] | null | null | null | null | null | null | 4.727317 | 1.873191 | null | CO_1033928757698382873805743 | 10339287576983828738057439588812745534139431584286871321538436558518520137804494266630017117594996113645328223039662223573659323302762879758792010970585105 | 12132958987636614618242380306312952080010782945162719162502402053784232139935558470451655532141088238850988139004990012478622980666921821258445175000081658 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.65126362,
0.22879375,
1.80664691
],
[
-0.45662839,
0.68863065,
1.18080943
],
[
0.96972069,
0.61138773,
3.07359223
],
[
1.44479295,
-0.20018985,
1.16455229
],
[
-1.49375971,
1.31483892,
1.84916972
],
[
-0.44686533,
0.40649195... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_466"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6862/MD_3144920596800894160156862.json | null | {"dihedrals": [252.0, 83.3, 272.58], "hash": "3144920596800894160156862564870154502112037934157661662192123493670242797163228725561817329941786481032274550914290233278968173477456016866051418705433272", "id": "MD_3144920596800894160156862"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4441391951289857770749251 | 4441391951289857770749251789984765241623530552169081317084484991320171982014832542062831073709929672310948465419296878062534675581589018885603757419940652 | 2025-04-17T17:56:16 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.435507 | [
[
-1.19245335,
1.69668845,
-1.2583993
],
[
-1.75663095,
-0.49152121,
0.19745077
],
[
1.5316865,
-1.60293672,
1.93339706
],
[
0.12022127,
-0.00020166,
0.09752237
],
[
0.98254308,
-3.37277674,
-2.42008561
],
[
1.33349005,
0.132865... | [] | null | null | null | null | null | null | 5.416095 | 2.188967 | null | CO_4085414879935632478988204 | 4085414879935632478988204286147700305109150095214401808160787842545354677132457035285718486890726757350283638332016423062504811096579144938401989635467537 | 8731104826207315165414377963007594614464759979894560090979756384762318352847416366326175091133112226169950378914637425870437672048591285852914632316939732 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-2.41028461,
3.50216858,
-0.30790318
],
[
-1.92186,
2.36345246,
-0.8774447
],
[
-1.66954628,
4.18170863,
0.63158822
],
[
-3.32864189,
3.92729747,
-0.72463844
],
[
-0.8125003,
1.79424523,
-0.26031467
],
[
-2.61519914,
1.7382593... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1068"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9047/MD_1288960761684411890829047.json | null | {"dihedrals": [105.4, 278.34, 275.21], "hash": "12889607616844118908290472118775110650891548368207182279836956599628943112048580060352205614253832551457964887288740757535769668245034139950838888899267152", "id": "MD_1288960761684411890829047"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1010629297391968417723267 | 10106292973919684177232676899204341781714562234250326957905615528246861388538394860921066923242467833028052277223767331158886189861388637857053723656199741 | 2025-04-16T15:44:44 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.435046 | [
[
0.09809019,
0.46385675,
0.92789712
],
[
-0.99805438,
0.57231424,
0.54329852
],
[
-0.10815588,
0.16256028,
1.71163333
],
[
0.3325124,
0.3077038,
-0.99949443
],
[
0.59133362,
1.12052184,
1.81152211
],
[
0.8764836,
-0.88168113,
... | [] | null | null | null | null | null | null | 5.211827 | 1.826244 | null | CO_5028862082960439810195281 | 5028862082960439810195281197062517118732659152964750210025100613651018827820966210908034079886600440123638785615846771884713954978243886587816200107447098 | 2810682413350332010277290299128499742799877522080896963768168957907723338753140785701112333910370248012985118335449090427369385087856098488421533192497968 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-3.4923303,
3.03103457,
0.16239607
],
[
-2.62901866,
2.41924223,
-0.72557364
],
[
-3.48125204,
4.45183854,
0.28376038
],
[
-4.09391171,
2.45882358,
0.91017944
],
[
-1.73320979,
3.23775125,
-1.45155258
],
[
-2.64745296,
1.08663... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_2073"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4521/MD_4395211957731602756014521.json | null | {"dihedrals": [110.97, 171.39, 190.27], "hash": "4395211957731602756014521322201644193767211736612913751387351421830103409997756293818276393986682040916550281276479413829572858645064752230873054024924647", "id": "MD_4395211957731602756014521"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1011243515878517677784443 | 10112435158785176777844430286525202642570539238822372031959201788760434298769025919433343471722666947329346958148224227663016806123152056737638484627244813 | 2025-04-16T19:56:48 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.638479 | [
[
2.40982191,
-2.22073231,
-1.11026698
],
[
-1.64296841,
-0.29961697,
1.04735547
],
[
-0.04613636,
0.12383844,
-0.45211929
],
[
0.02805842,
0.30448686,
-0.7517585
],
[
-0.06056004,
-3.83496788,
-1.00328687
],
[
-0.56089509,
2.76... | [] | null | null | null | null | null | null | 3.964496 | 1.601623 | null | CO_2506057040792100170971142 | 2506057040792100170971142151976836266627097632205413639587856970555115305485921423548674504031808972569455750404208761863106275443274442504980887869051064 | 10072663904085637294273116963972981644709968319510314271567942077621290200680732400765859546935094390304965827551200296769434956674785692583233669182300536 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-3.84331394,
3.15621331,
0.29737791
],
[
-2.87718459,
2.44670061,
-0.51927163
],
[
-3.73217967,
4.52229917,
0.24537559
],
[
-4.4810898,
2.59672197,
1.00333999
],
[
-1.83697304,
3.14241242,
-1.20920177
],
[
-3.04278982,
1.05041... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_2065"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1091/MD_1609485653966944917101091.json | null | {"dihedrals": [77.25, 186.24, 198.7], "hash": "160948565396694491710109145093180864944780264392043024997742211560440091140395907357674370140145993611808761351824307136350403513412786874716989042540585", "id": "MD_1609485653966944917101091"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1012586096729498769887636 | 10125860967294987698876367124952525286408169269282415951029233875988881550470212989617803883583712486776465639394629386217246652564457861938901710560969589 | 2025-04-16T21:44:51 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.16153 | [
[
-0.22886079,
0.98331703,
-0.41606245
],
[
-2.46618394,
0.55279574,
1.25019033
],
[
2.01207519,
-3.43640986,
2.80782415
],
[
1.78675732,
-1.62926813,
-0.01826363
],
[
0.49257655,
2.02301142,
-3.28609046
],
[
-0.41182718,
0.1076... | [] | null | null | null | null | null | null | 4.872498 | 2.413889 | null | CO_8100195297335354023345367 | 8100195297335354023345367785221630612222092775514622969666020509415348235871797715365820699756449392685809526040229195243601620346781763329459452314601645 | 13090145081865230338796445864787438953469250100707603143825459020054009787337321485336909717089489751660238837910288395774801526467307574654384658233376553 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.45542574,
-0.8666916,
2.71033997
],
[
-0.58048637,
0.20909182,
1.90867572
],
[
-1.35183008,
-1.07416829,
3.72385429
],
[
0.37810644,
-1.45863655,
2.56576177
],
[
-1.81688658,
0.90946664,
2.20654361
],
[
0.31913093,
0.519102... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_790"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3755/MD_1971835998746883135563755.json | null | {"dihedrals": [258.05, 55.52, 266.73], "hash": "1971835998746883135563755659893775377407313811244718278329049005210481051604178090699478114616808230727780389925314644314389298035380402209828792338552397", "id": "MD_1971835998746883135563755"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4450372710066684422074192 | 4450372710066684422074192981893023192312646931192876897311722008302451534247100978744472025478100660132685886405345287707373440716282723127298403649604379 | 2025-04-16T16:29:57 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.506357 | [
[
-3.38397125,
-1.56518774,
-2.97236858
],
[
2.58271995,
-0.71708311,
1.70467138
],
[
1.40855643,
0.45792226,
0.8495584
],
[
0.35829076,
0.99618404,
0.64218473
],
[
-3.53496643,
-1.92264943,
-3.43363227
],
[
1.54462067,
0.414599... | [] | null | null | null | null | null | null | 5.289839 | 2.236086 | null | CO_5485538898105448837585022 | 5485538898105448837585022657654938123948309526138681756051872717086388632624206706089902451486692378762556526369214770124119259487267413126256480144209160 | 12117724374831077179751288210079332110868848344238796609015829242128309221748866093344377926150742180816260089047937961146104044754197090330022557249770752 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.04124369,
-0.61930279,
1.83093162
],
[
-0.09459006,
-0.09762775,
1.0854847
],
[
1.7768125,
0.2341917,
2.60067291
],
[
1.17460028,
-1.71643497,
1.64606873
],
[
-0.43772159,
1.24839949,
1.31147043
],
[
-0.88634465,
-0.88615787... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_1395"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4131/MD_3535958919103058894544131.json | null | {"dihedrals": [277.54, 131.68, 39.94], "hash": "3535958919103058894544131933194917626626671460630405484390939854209488897947071349194586417348428458087300304695311908410319763675344639908620605174540792", "id": "MD_3535958919103058894544131"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
End of preview. Expand in Data Studio
Cite this dataset
Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA test 600K. ColabFit, 2023. https://doi.org/10.60732/cf8c3842
Cite this dataset
Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA test 600K. ColabFit, 2023. https://doi.org/10.60732/cf8c3842This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_epqxcavda3kt_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
3BPA test 600K
Description
Test configurations with MD simulations performed at 600K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
Dataset authors
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera, Alice E. A. Allen, Daniel J. Cole, Christoph Ortner, Gábor Csányi
Publication
https://doi.org/10.1021/acs.jctc.1c00647
Original data link
https://doi.org/10.1021/acs.jctc.1c00647
License
CC-BY-4.0
Number of unique molecular configurations
2138
Number of atoms
57726
Elements included
C, H, N, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 13
Size of downloaded dataset files:
3.88 MB
Size of the auto-converted Parquet files:
3.88 MB
Number of rows:
2,139