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_1000881818749911369456002 | 10008818187499113694560027206027470766430630413868620245108430364573394655000736489017808360688890375933223768814931176111444421026608954411120598935217762 | 2025-06-19T00:41:56 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -64,356.403109 | [
[
1.0171698303916477,
-0.7339564709765736,
-0.6214426227675158
],
[
-1.6461550419599953,
1.525009279880861,
0.11265890986032005
],
[
0.14820688199583512,
-0.9587403753746132,
-1.024321611482592
],
[
0.33035057992110645,
-0.21223501741148001,
0.668307049207... | null | null | null | null | null | null | null | 4.385987 | 1.216095 | null | CO_1829574433731552724397416 | 1829574433731552724397416371557767411138478370771842967881127554440433551487360135963287283797019318590718734747335822061383160178225024121039085590729612 | 8121028969288310781500260216469388126972858876044188756860588663419592012793459926518663370599860727720132102620034713484264628474572724803444297216207696 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.79686,
6.46971,
-4.65956
],
[
-3.95132,
5.78607,
-3.51927
],
[
-3.53839,
6.50122,
-2.59519
],
[
-5.51397,
7.23262,
-4.35652
],
[
-4.10848,
6.95534,
-5.35123
],
[
-5.31468,
5.81843,
-5.36368
],
[
-3.86327,
4.... | [
false,
false,
false
] | C29H59N10O9 | C29H59N10O9 | A59B29C10D9 | [
"C",
"H",
"N",
"O"
] | [
0.27102803738317754,
0.5514018691588785,
0.09345794392523364,
0.08411214953271028
] | [
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6... | 107 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0002_82342"
] | null | data/MD/4581/MD_8918659695819176526344581.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C29H59N10O9", "data_id": "biomolecules", "homo_energy": [-11.54023996739005], "homo_lumo_gap": [9.929788508309924], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [186.999956978001, 186.999956978001, 373.999913956001], "lowdin_charges": [0.012935, -0.44... |
PO_1000865919053004817987620 | 10008659190530048179876207410428588551176421617119801760631156968921188354152725995897650407942269716084231614664552424947294898778392181503296969691666448 | 2025-06-19T00:41:59 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -120,329.291606 | [
[
0.21862945429831548,
0.11118890722840448,
-0.26907784454843786
],
[
0.18544653729449287,
0.8291250903132743,
0.5861400881582236
],
[
-0.9220203400639048,
-1.1589208775525415,
-0.7755883421357648
],
[
0.03122347913733985,
-0.7716697749352017,
0.8476044328... | null | null | null | null | null | null | null | 2.833982 | 0.847091 | null | CO_1517353706308289247176235 | 151735370630828924717623522229994623810025867130334898848199875589584463110217952058387281103764390360355578050966247986749561261789472596052190943072099 | 4756492749923187356636482810290424542259471013713806103119839943001771488852461925196445170154518149361307999638366057387955995021526484335418666279005464 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
15.788844,
16.369488,
14.67159
],
[
13.624526,
18.069385,
16.076061
],
[
14.141116,
19.486345,
16.150435
],
[
15.681654,
19.432246,
16.171621
],
[
16.270967,
20.471389,
15.879761
],
[
16.174565,
18.280913,
16.525033
],
... | [
false,
false,
false
] | C36H45BaClFN10O10PS2 | BaC36ClFH45N10O10PS2 | A45B36C10D10E2FGHI | [
"Ba",
"C",
"Cl",
"F",
"H",
"N",
"O",
"P",
"S"
] | [
0.009345794392523364,
0.3364485981308411,
0.009345794392523364,
0.009345794392523364,
0.4205607476635514,
0.09345794392523364,
0.09345794392523364,
0.009345794392523364,
0.018691588785046728
] | [
56,
7,
6,
6,
8,
8,
1,
1,
1,
1,
16,
6,
6,
6,
7,
6,
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
1,
1,
1,
8,
17,
8,
8,
8,
8,
16,
8,
8,
6,
7,
6,
6,
6,
7,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,... | 107 | 9 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0002_86009"
] | null | data/MD/4191/MD_1237925650439682677424191.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -2, "composition": "Ba1C36Cl1F1H45N10O10P1S2", "data_id": "metal_complexes", "homo_energy": [-2.283906051797192, -2.283906051797192], "homo_lumo_gap": [5.376398439308455, 5.376398439308455], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [248.000047247361, 248.00004724604... |
PO_1000854917817497721103909 | 10008549178174977211039098318165879768137530994667723911162005508069162827273520107501621827628665027296534926742817071181521296887948362927995239979712308 | 2025-06-19T00:42:13 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -120,736.763823 | [
[
0.12413271569021903,
-0.023998627289060225,
-0.1938392357084644
],
[
-0.030623537880595207,
-0.001607042440711701,
-0.003579181557765815
],
[
0.04651758459759187,
0.025264227204291136,
0.013438745857560393
],
[
-0.05975609292590193,
-0.0022431334106209466,
... | null | null | null | null | null | null | null | 0.354319 | 0.084725 | null | CO_6553123238571152002207385 | 6553123238571152002207385407490258655101726527152460515633896395209026904067358971836658922904469540853595963608452224978661282506703461220387156447038971 | 12255487550405910482194654991928336150915232451578416062513761553901011623052228907345132455099462632384444268520515025845586952674475840694653644699518424 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.795966,
-0.023919,
0.058196
],
[
7.45423,
-2.78307,
0.68817
],
[
5.814149,
-2.437505,
0.438184
],
[
4.988268,
-3.37272,
-0.20832
],
[
5.628092,
-4.852314,
-0.73723
],
[
3.6321,
-3.095912,
-0.425273
],
[
2.592077,... | [
false,
false,
false
] | C28H27Cl5N8O2SW | C28Cl5H27N8O2SW | A28B27C8D5E2FG | [
"C",
"Cl",
"H",
"N",
"O",
"S",
"W"
] | [
0.3888888888888889,
0.06944444444444445,
0.375,
0.1111111111111111,
0.027777777777777776,
0.013888888888888888,
0.013888888888888888
] | [
74,
17,
6,
6,
17,
6,
17,
6,
8,
6,
17,
6,
17,
8,
7,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
6,
6,
7,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
7,
6,
7,
7,
7,
6,
6,
6,
6,
6,
6,
1,
... | 72 | 7 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0006_92274"
] | null | data/MD/8205/MD_1184482653039625129238205.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 3, "composition": "C28Cl5H27N8O2S1W1", "data_id": "metal_complexes", "homo_energy": [-15.248145061228406, -15.24762804489394], "homo_lumo_gap": [4.421659749257508, 4.541770807169063], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [190.000044624939, 189.000044372912, 379.... |
PO_1000835899306871566470350 | 10008358993068715664703503166341461333807049391091960133026077876000171244916736343879851240824227279476292403906925140403504096125911193446237705222889543 | 2025-06-19T00:39:45 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -9,205.356327 | [
[
2.128477987583772,
2.5016652062739317,
3.3826442576191798
],
[
1.9887806863604045,
0.7430641418113713,
-2.1266236564224217
],
[
3.559666009129837,
0.4502694114794618,
-0.5058739952408808
],
[
-2.238742068935554,
0.7795235700860651,
1.6191548571927965
]... | null | null | null | null | null | null | null | 4.95957 | 2.367934 | null | CO_5127473458578247893706020 | 5127473458578247893706020872572827368461788767087389063939295326726023126083924290358482130159260208691433697490906732005920633626697351966743232609377370 | 5573767582844780699054111880411909683811101275711138440379673858168468229317998302439861467971173612575233629445100320819127247580823638086139206181600492 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.235846,
-0.547352,
0.182086
],
[
0.162525,
-0.038304,
1.130227
],
[
-2.063188,
-0.682518,
-0.652224
],
[
-4.056055,
-0.154774,
0.484883
],
[
-0.689713,
1.795307,
-0.324693
],
[
-3.127031,
-0.425274,
-0.012486
],
[
... | [
false,
false,
false
] | C3H9N4 | C3H9N4 | A9B4C3 | [
"C",
"H",
"N"
] | [
0.1875,
0.5625,
0.25
] | [
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0004_76685"
] | null | data/MD/3809/MD_8675367264214991256113809.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C3H9N4", "data_id": "reactivity", "homo_energy": [-13.471568090469516, -13.470588480572639], "homo_lumo_gap": [7.927765204339153, 7.92986048106303], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [27.000002911052, 27.000002909456, 54.000005820508], "low... |
PO_1000839199936376112076029 | 10008391999363761120760295134285095533248234903424440922730874905959524464721434968677308220334183239865682562136477801235933035161765246587858662265901266 | 2025-06-19T00:39:35 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -166,561.828998 | [
[
-0.5330726691870488,
-0.03961648608371392,
-0.027244285319677184
],
[
0.3038109826088372,
0.7825332008287368,
0.42925434394505846
],
[
0.25017072181027444,
-0.6275269331677286,
0.42331576368298
],
[
-0.047488896022863956,
-0.5881634436540998,
1.983289632... | null | null | null | null | null | null | null | 3.762347 | 1.614968 | null | CO_3374968448049135901134383 | 337496844804913590113438342963882469430562650211397237307515213410785825114408940832418483570350468973569639155505245097051382735167101790813814896508121 | 265859652099305479254890293131849478325427842341001416116876367200276705132293424666655401365455228581380510010114456019183355431375391739548442322383605 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.238106,
-0.60044,
1.916288
],
[
-1.377579,
-1.773413,
2.681758
],
[
0.161512,
-1.959964,
2.14513
],
[
0.295005,
-2.881952,
0.776002
],
[
-0.516688,
-2.357795,
-0.387747
],
[
0.34261,
-2.081738,
-1.604731
],
[
0.... | [
false,
false,
false
] | C49H79F21N2O16S2 | C49F21H79N2O16S2 | A79B49C21D16E2F2 | [
"C",
"F",
"H",
"N",
"O",
"S"
] | [
0.28994082840236685,
0.1242603550295858,
0.46745562130177515,
0.011834319526627219,
0.09467455621301775,
0.011834319526627219
] | [
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
8,
6,
6,
6,
6,
16,
16,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
... | 169 | 6 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0001_92783"
] | null | data/MD/5394/MD_1264111005319151480895394.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C49F21H79N2O16S2", "data_id": "elytes", "homo_energy": [-8.532102876554326], "homo_lumo_gap": [7.556955646985101], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [367.99974201239, 367.99974201239, 735.999484024781], "lowdin_charges": [-0.166512, -0.2445... |
PO_1000814807949685156740313 | 10008148079496851567403131469976253326502105478879246429743439676529500973633784258212398503620983441462091436949620167960995190279768645959704604927727055 | 2025-06-19T02:21:47 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -16,056.194688 | [
[
-2.6951033498590906,
0.7499801013026383,
0.11220305323556296
],
[
-1.8310409244570007,
1.3209289281347907,
0.5193642145875988
],
[
0.48584823685523115,
-2.663683387003398,
-1.0395148782692796
],
[
0.8570545746769321,
-1.1060495823452496,
-0.6322791549199... | null | null | null | null | null | null | null | 2.900319 | 1.770499 | null | CO_7277379391207187033346071 | 7277379391207187033346071465234067325576542946827284353501750328226708303639547097810835841253039511949468563751086035919519892789471337094578009651155213 | 10444932899973110885234373946932001187431821466749017674238158798496739794356871840186026848093627515766298535239335601348915809348803167456343701739796634 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.222684,
-0.026978,
-0.067424
],
[
-0.86812,
-1.067718,
-0.00485
],
[
-0.88561,
1.065361,
0.011943
],
[
-1.198282,
-1.557566,
-0.894993
],
[
-0.919301,
-1.701624,
0.904815
],
[
-0.837787,
1.577406,
0.922485
],
[
-... | [
false,
false,
false
] | C3H4OS | C3H4OS | A4B3CD | [
"C",
"H",
"O",
"S"
] | [
0.3333333333333333,
0.4444444444444444,
0.1111111111111111,
0.1111111111111111
] | [
6,
6,
6,
1,
1,
1,
1,
8,
16
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0001_521134"
] | null | data/MD/8428/MD_7443117403936497492348428.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H4O1S1", "data_id": "ani2x", "homo_energy": [-9.015703628979379], "homo_lumo_gap": [8.767671845367271], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [23.000001997972, 23.000001997972, 46.000003995944], "lowdin_charges": [-0.803484, -0.137383, -0.157... |
PO_1000894962860366388772146 | 10008949628603663887721463578677923654630261531981069552293037494734725707960668717620687230318942990416476907343428111721468979124563545032907233827124791 | 2025-06-19T00:39:38 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -33,219.008872 | [
[
0.3035581403049533,
-0.46681003926805414,
0.2412274987460323
],
[
0.2924366270566912,
0.0180345931037721,
-0.3327779585981126
],
[
-0.3122618393806881,
0.43660595118871603,
0.37061750373144786
],
[
-0.1704174097459581,
-0.5804213372329571,
0.121493015298... | null | null | null | null | null | null | null | 1.654778 | 0.246452 | null | CO_4311423658698456985286600 | 4311423658698456985286600139999988902429212187090629650765693554080202524646655162972157160223352177104716932220268115780754229688930581024627664309913242 | 563763221168741445649813990188022768217726364841697686250133233662621813341049641266394232370654731800544524141625457465503829235375966139125851186831591 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.354184,
-0.766947,
2.83393
],
[
3.516183,
-0.333738,
1.747917
],
[
4.349459,
0.705685,
1.420757
],
[
3.519238,
1.50341,
0.564461
],
[
2.779589,
0.422537,
-0.22821
],
[
1.395904,
0.736277,
-0.759269
],
[
0.252097,... | [
false,
false,
false
] | C16H17BF2O5 | BC16F2H17O5 | A17B16C5D2E | [
"B",
"C",
"F",
"H",
"O"
] | [
0.024390243902439025,
0.3902439024390244,
0.04878048780487805,
0.4146341463414634,
0.12195121951219512
] | [
8,
6,
8,
6,
6,
6,
5,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
9,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
9,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 41 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0001_96501"
] | null | data/MD/4865/MD_1996361033550153967834865.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1C16F2H17O5", "data_id": "elytes", "homo_energy": [-9.405289042690246], "homo_lumo_gap": [9.95468692652222], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [88.000007512939, 88.000007512939, 176.000015025877], "lowdin_charges": [0.194673, -0.55889, 0.0... |
PO_1000812945182604418642498 | 1000812945182604418642498816039441847338399515685242002435988891629722731521393630561869023641299707808299734420329678136711170331583978305155260417373465 | 2025-06-19T00:39:43 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -82,462.758133 | [
[
-0.4805199851074497,
0.40753551400045457,
0.8821238094028162
],
[
0.9240752172869076,
0.5021121110787427,
-2.502593220318714
],
[
-0.624421348847866,
-0.43983937076736546,
1.3457109706159744
],
[
-0.4918101113137015,
-0.14268219795176806,
-0.312810975635... | null | null | null | null | null | null | null | 4.526686 | 1.236108 | null | CO_1221433047553618295675263 | 12214330475536182956752634390027031519091774449428241043110059247640171797490474643380113999156976462876121288232087464199580954920958000529165408566840319 | 13242431992712413487198366674657629270321835614503890719606814609823595171956911031113892265373209727833378021057540836598007383198449589332443579621479283 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.32701,
-9.53392,
6.97887
],
[
3.86898,
-9.4118,
6.58285
],
[
2.95615,
-9.82371,
7.25455
],
[
6.12525,
-9.47646,
6.23886
],
[
5.40861,
-8.63588,
7.59123
],
[
5.42161,
-10.41605,
7.61211
],
[
3.6623,
-8.78644,
... | [
false,
false,
false
] | C37H53N8O10S | C37H53N8O10S | A53B37C10D8E | [
"C",
"H",
"N",
"O",
"S"
] | [
0.3394495412844037,
0.48623853211009177,
0.07339449541284404,
0.09174311926605505,
0.009174311926605505
] | [
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1... | 109 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0036_79177"
] | null | data/MD/8904/MD_1042380413936032600928904.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "C37H53N8O10S1", "data_id": "biomolecules", "homo_energy": [-5.3819767734434505], "homo_lumo_gap": [7.14971004374442], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [214.000070995735, 214.000070995735, 428.000141991471], "lowdin_charges": [0.004694, -0... |
PO_1000874545712178363466037 | 10008745457121783634660372836783028678410398432158324327654064748546861411893317364028263798894430934459291692590348051574735609671164924739244350828334685 | 2025-06-19T00:39:50 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -10,742.832701 | [
[
-2.749732919806407,
4.480784251870773,
1.5160067157511965
],
[
0.1540255459974585,
-1.5165796090006516,
-1.3527363562660102
],
[
-4.8441056327689545,
-1.3778943454796921,
-4.375931211794788
],
[
4.732614415208125,
-5.134139460896709,
1.2199743492311363
... | null | null | null | null | null | null | null | 12.143803 | 6.06599 | null | CO_8515024959971943114230670 | 8515024959971943114230670728299502665768287026900610425717813853793617822466478313573410075794040572348012575049556739188663806316108498507990360411692959 | 4097619499694926473054405519160107074075037786846044754577812605129309551295460851722542592663539386989863020584114909164474257438926490311453007210241705 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.323295,
-0.235353,
-0.088541
],
[
0.46834,
-1.289237,
0.18811
],
[
-0.8874,
-0.777748,
0.163336
],
[
-0.859285,
0.741875,
-0.083134
],
[
3.369536,
-0.637485,
0.444861
],
[
3.350301,
1.034696,
-0.041286
],
[
0.661... | [
false,
false,
false
] | C4H5N3O | C4H5N3O | A5B4C3D | [
"C",
"H",
"N",
"O"
] | [
0.3076923076923077,
0.38461538461538464,
0.23076923076923078,
0.07692307692307693
] | [
6,
6,
6,
6,
1,
1,
1,
1,
1,
7,
7,
7,
8
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0016_103043"
] | null | data/MD/8454/MD_5367497575246081210928454.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H5N3O1", "data_id": "ani2x", "homo_energy": [-8.66130253739802], "homo_lumo_gap": [8.575967630825605], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [28.999995988255, 28.999995988255, 57.999991976509], "lowdin_charges": [-0.347697, -0.0038, -0.281964... |
PO_1000885027831836477534599 | 10008850278318364775345993390228988412682117753908330573166652440464822267706673838407489825524753962771467121721725863242220351457518628242599065901623477 | 2025-06-19T02:16:24 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -94,972.248794 | [
[
-0.3799957574832755,
0.44816059250808127,
-6.256749982747051
],
[
-4.545248857791882,
1.434540946008633,
1.892761288923692
],
[
-6.3418133431473995,
-3.332074562712791,
2.3061272940012003
],
[
0.8080014707952429,
3.5107324101320656,
-2.9922822227870003
... | null | null | null | null | null | null | null | 37.549884 | 7.930932 | null | CO_5700034422149985618241491 | 5700034422149985618241491882346528241914643164447723582817738525525752444760805466589057861284305481447418939052498551827460353015911654015107587277257927 | 12310953896469531066130477958256118984740831771672744161595144464037377607369480067573715713258511956066586312915273288473349636247399610949642261767691657 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.710029,
-0.124356,
-1.555184
],
[
-6.492256,
0.083253,
-0.137359
],
[
-5.507956,
-0.648618,
0.432042
],
[
-4.296804,
-0.472892,
0.312562
],
[
-3.800773,
0.525048,
-0.416227
],
[
-2.519845,
0.82962,
-0.238444
],
[
... | [
false,
false,
false
] | C17H15BrN2O2 | BrC17H15N2O2 | A17B15C2D2E | [
"Br",
"C",
"H",
"N",
"O"
] | [
0.02702702702702703,
0.4594594594594595,
0.40540540540540543,
0.05405405405405406,
0.05405405405405406
] | [
6,
6,
8,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
6,
1,
1,
1,
35,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 37 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0027_498233"
] | null | data/MD/5249/MD_1306201228123377265655249.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C17H15N2O2", "data_id": "geom_orca6", "homo_energy": [-8.230083703069873], "homo_lumo_gap": [7.417470082224194], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [91.000031021103, 91.000031021103, 182.000062042206], "lowdin_charges": [-0.154088, -0.345... |
PO_1000822724007473550249460 | 10008227240074735502494600947449852156806288429423749082586481518988024366419769488927208492447521844326996606087260547582655241505151337390223184453705506 | 2025-06-19T02:16:48 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -7,357.090032 | [
[
-0.4519661340051793,
0.08146427850261798,
0.4871612479163196
],
[
-0.057023781391049244,
0.0921716384225333,
-0.17273870469855657
],
[
0.1310524804144508,
-0.2582467631351028,
0.18757232554801334
],
[
0.11143496181943244,
-0.1539762322351187,
0.103230211... | null | null | null | null | null | null | null | 1.324521 | 0.522125 | null | CO_1111671679778167287818829 | 11116716797781672878188299262433693428734335123243233235107378249266872959981199186127852866234155208824091330921536605101844637917384924371152405611829848 | 4294688988728979117189237740371920730544847460530263719896749043206684050672806823419695501136566872589150531880210110664052949687644249959998967153561356 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.425448,
0.081569,
-1.609247
],
[
1.724014,
0.565064,
-0.463317
],
[
1.170878,
0.086222,
0.699547
],
[
0.243223,
-1.058265,
0.568378
],
[
-1.090069,
-0.546451,
0.017528
],
[
-1.384242,
0.809049,
-0.050584
],
[
2.4... | [
false,
false,
false
] | C5H8O | C5H8O | A8B5C | [
"C",
"H",
"O"
] | [
0.35714285714285715,
0.5714285714285714,
0.07142857142857142
] | [
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0028_501223"
] | null | data/MD/1464/MD_6667500703420942870821464.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H8O1", "data_id": "trans1x", "homo_energy": [-7.100321378110194, -7.659814686157208], "homo_lumo_gap": [5.651940934191198, 6.923420157565783], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [22.999993978225, 22.99999416261, 45.999988140835], "lowdin_c... |
PO_1000890525109763908312473 | 1000890525109763908312473851209925898591167297767902713517964721643093123688896820913531373826288846850503100974796096699488013992372166039978282443588240 | 2025-06-19T00:37:35 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -42,717.087963 | [
[
5.7133220405334555,
-0.5911556423160278,
-12.630337998168933
],
[
-2.064065729326961,
0.7607137893209039,
0.5696842039361963
],
[
-2.7721114434497145,
-3.096491664271281,
-1.7790438043902475
],
[
0.29059911091128005,
-0.19864169682024566,
1.1780642846889... | null | null | null | null | null | null | null | 24.609481 | 7.698262 | null | CO_8946026104577347550810048 | 8946026104577347550810048708913482408830272983616843947967507431506415704241366017858948535741790729523740886923704104305447824061068879445517060329432753 | 11853753803411970970518311168603607754101467174914157227533229797202635689670562513354967853692222694983856342561683964095159079472195705706916738170343473 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.792553,
0.532544,
-1.726704
],
[
7.865168,
0.071596,
-2.012771
],
[
6.133385,
-0.078289,
-2.157041
],
[
6.706702,
1.397958,
-2.444429
],
[
6.635482,
0.700359,
-0.484858
],
[
6.645107,
-0.440151,
0.623979
],
[
5.3... | [
false,
false,
false
] | C26H32N2O6 | C13H16NO3 | A16B13C3D | [
"C",
"H",
"N",
"O"
] | [
0.3939393939393939,
0.48484848484848486,
0.030303030303030304,
0.09090909090909091
] | [
6,
1,
1,
1,
6,
6,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
8,
6,
8,
7,
6,
1,
1,
6,
7,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
8,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1... | 66 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0024_78366"
] | null | data/MD/7802/MD_4301702296307264769297802.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C26H32N2O6", "data_id": "geom_orca6", "homo_energy": [-8.102407879843541], "homo_lumo_gap": [7.488192474501526], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [125.00005883314, 125.00005883314, 250.00011766628], "lowdin_charges": [-0.232179, 0.151728, ... |
PO_1000831230470179627568250 | 10008312304701796275682500431682541346772981022717058966255448777131264202037198981052347522201471661445030402155275122982545397735545342529247619819533125 | 2025-06-19T00:37:32 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -19,080.080034 | [
[
2.7544658068614147,
1.3523798984969388,
-0.6652277929861209
],
[
-0.4450012721281092,
1.0002486278845188,
1.056318118554503
],
[
-1.18299005591765,
0.9127860680999305,
-3.558558120694373
],
[
0.9838116155611139,
0.44877950850758225,
1.8420449897040283
... | null | null | null | null | null | null | null | 3.859531 | 1.740321 | null | CO_5580314374039828702793626 | 5580314374039828702793626828628912123796032546430890715724829986946625763325489234217622961473277759478049033914796411784181825568292685515867919245759195 | 10866380018718140850262741954026941563840231511392629408161253735592460137434363068567420563107516200646917288366284946615072402734002960277079217060787611 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.507463,
-0.380277,
0.009843
],
[
-1.092144,
-1.151244,
0.062449
],
[
1.11124,
0.159058,
0.373884
],
[
2.119173,
0.761122,
-0.263547
],
[
0.132172,
-0.416278,
-0.324096
],
[
-3.525759,
-0.919603,
-0.195975
],
[
-... | [
false,
false,
false
] | C3H7N2OS | C3H7N2OS | A7B3C2DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.21428571428571427,
0.5,
0.14285714285714285,
0.07142857142857142,
0.07142857142857142
] | [
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | 14 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0033_76631"
] | null | data/MD/2245/MD_1050857361281567672162245.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C3H7N2O1S1", "data_id": "reactivity", "homo_energy": [-13.670809858939933, -13.67072822478186], "homo_lumo_gap": [9.23753084785002, 9.237476425077972], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [30.999998186233, 30.999998186136, 61.99999637237], "l... |
PO_1000893468326620253902456 | 10008934683266202539024569439054410414864531689753954054236018163193986963660543847874325692068609116176853506901262811041049272941388221795379750605675308 | 2025-06-19T00:42:00 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -46,603.456039 | [
[
0.0350417733070764,
-0.28212506278717137,
1.030627756680233
],
[
-1.6529399266022489,
-0.9425227810114832,
2.030753434402339
],
[
1.7139176021539524,
1.0337667653437044,
-0.724543044530856
],
[
-0.474646505182308,
-1.8437785818518495,
0.27614236239152934... | null | null | null | null | null | null | null | 2.782898 | 0.81904 | null | CO_5686382811778795413551522 | 5686382811778795413551522635419585184018550680474449391904564999049587098274241680569142447654096363087020255929068338905281021536395555682085031297500205 | 13178636917414441471315729856042808003375502318184876132573741661464387002672733992332039127663143924654553304850399115877496716087727195049593171259529741 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.545266,
3.537592,
-1.662702
],
[
0.707889,
2.394782,
-2.281746
],
[
-0.178695,
0.575414,
-0.561196
],
[
1.467096,
-0.108275,
-0.89875
],
[
-1.549682,
3.11338,
-1.684019
],
[
-0.263863,
3.680006,
-0.606687
],
[
-... | [
false,
false,
false
] | C3H10S4 | C3H10S4 | A10B4C3 | [
"C",
"H",
"S"
] | [
0.17647058823529413,
0.5882352941176471,
0.23529411764705882
] | [
6,
16,
16,
6,
1,
1,
1,
1,
1,
1,
6,
16,
16,
1,
1,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0007_75610"
] | null | data/MD/8936/MD_8877858774159440874358936.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C3H10S4", "data_id": "biomolecules", "homo_energy": [-12.645430410769725, -12.239354897128095], "homo_lumo_gap": [5.202327202910578, 4.772414515111601], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [46.000003574996, 45.000003518278, 91.000007093273], ... |
PO_1000859061537794565382127 | 10008590615377945653821275998689029915859930597554247825657690661655976834018729496702293255085684523269125594920790975733721225465381427376300660130765775 | 2025-06-19T02:19:18 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -161,339.768235 | [
[
-0.025623256076716873,
-0.17974218454801166,
0.0010597573806677156
],
[
-0.001365872946057347,
0.06647901397731137,
-0.002780031213112655
],
[
0.0053035691555779925,
-0.023657236185646524,
0.02461342952319401
],
[
-0.03697889399644189,
0.006733771107565531,
... | null | null | null | null | null | null | null | 0.181562 | 0.02858 | null | CO_6443884275867360012076418 | 6443884275867360012076418795882805156155831544311478501580899409002368541177209208511742006359665847023670278399405303727239505398961526528848242351853192 | 7180458931683714923694573591123784227069401752981045102011773263361573720437913502973399046607876123335899613282833798902502203517975264288688112865009630 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.571963,
-0.313526,
-0.952439
],
[
-0.533276,
1.587016,
-0.679247
],
[
-0.060738,
2.638122,
0.055941
],
[
-0.906737,
3.902675,
0.099894
],
[
-1.028136,
4.490227,
1.455726
],
[
-0.323303,
4.033946,
2.490498
],
[
0.... | [
false,
false,
false
] | C28H36Cl5N4O5P2S3W | C28Cl5H36N4O5P2S3W | A36B28C5D5E4F3G2H | [
"C",
"Cl",
"H",
"N",
"O",
"P",
"S",
"W"
] | [
0.3333333333333333,
0.05952380952380952,
0.42857142857142855,
0.047619047619047616,
0.05952380952380952,
0.023809523809523808,
0.03571428571428571,
0.011904761904761904
] | [
74,
8,
7,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
17,
6,
6,
6,
17,
6,
17,
6,
17,
6,
17,
6,
15,
6,
6,
6,
15,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
16,
8,
8,
7,
6,
6,
6... | 84 | 8 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0015_549180"
] | null | data/MD/2260/MD_5340825691458706464372260.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C28Cl5H36N4O5P2S3W1", "data_id": "metal_complexes", "homo_energy": [-7.074769886633312, -8.08004012053151], "homo_lumo_gap": [6.798900855118276, 7.469389406758686], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [225.000057152417, 224.000058459839, 449.... |
PO_1000873365000595061568118 | 10008733650005950615681188486578119115164690702480816495828917239806993722976739509861024441341884844130219357500489967638141235445314593282912405822691726 | 2025-06-19T00:37:25 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -225,017.409454 | [
[
-0.35558086856111787,
0.5365188732793187,
0.6055324295214527
],
[
-0.16614804120370383,
0.0374595874796037,
-0.088650718066781
],
[
0.060104323164238666,
0.12488692314823509,
0.01481125225027241
],
[
-0.0027462983371013,
0.00006247781151493398,
0.0338423... | null | null | null | null | null | null | null | 0.883719 | 0.085216 | null | CO_3798950114336557036259976 | 3798950114336557036259976365192181414182397256595564676839423524982691247424063443744322211110207518776937026728186494002676212096389819658816725632987768 | 10871690640431522954025849000244395677846297763731111777734348858740003844577788702648280565685904147700544508201994840341760679392193693907770705004291502 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.144922,
0.443218,
-0.817115
],
[
-1.486461,
3.09988,
-2.172212
],
[
-0.019061,
3.313244,
-2.041017
],
[
0.558257,
4.497376,
-2.563656
],
[
1.902882,
4.685717,
-2.539651
],
[
2.737679,
3.662734,
-2.0306
],
[
4.150... | [
false,
false,
false
] | C34H30Br2N5O4PRuS2 | Br2C34H30N5O4PRuS2 | A34B30C5D4E2F2GH | [
"Br",
"C",
"H",
"N",
"O",
"P",
"Ru",
"S"
] | [
0.02531645569620253,
0.43037974683544306,
0.379746835443038,
0.06329113924050633,
0.05063291139240506,
0.012658227848101266,
0.012658227848101266,
0.02531645569620253
] | [
44,
6,
6,
6,
6,
6,
6,
35,
6,
6,
35,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
6,
6,
8,
15,
16,
16,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
7,
6,
6,
6,
6,
7,
6,
6,
7,
6,
... | 79 | 8 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0007_52991"
] | null | data/MD/5600/MD_6168436754905778909855600.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br2C34H30N5O4P1Ru1S2", "data_id": "metal_complexes", "homo_energy": [-6.872806979560459, -6.872806979560459], "homo_lumo_gap": [6.722545705933903, 6.722545705933903], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [216.999948151266, 216.999948130287, 43... |
PO_1000846916508852041961218 | 10008469165088520419612183933999066585308999595451936685260008050430678039755807642776589043250150400684133449234621498168608874011242886889288826855001522 | 2025-06-19T02:19:18 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -31,181.05772 | [
[
-3.2968679816806894,
-9.009357910324487,
5.7525743555380355
],
[
9.103423989120701,
4.715264969726266,
-6.2315386688497965
],
[
-1.64989949404139,
1.7576944419976885,
0.6002037149750675
],
[
-0.7567328471529602,
0.6819044835642346,
-1.602782893784261
]... | null | null | null | null | null | null | null | 13.572705 | 3.861188 | null | CO_7193789259409665673361410 | 7193789259409665673361410127758972349894761235144107703644522923018761338136553273356951671975474381052706189055953251560748007817895178537378345018823336 | 9938230897292218460706226068376413111904494394554177275341197374371017405807972280479669480773662038744382435378498484348506364469803472303097376667227040 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.114481,
1.239602,
1.551521
],
[
4.752847,
1.533942,
1.129803
],
[
2.835994,
-1.531581,
-3.074137
],
[
-1.759708,
2.279517,
-4.243934
],
[
-1.579041,
2.54769,
-3.375689
],
[
-1.567814,
1.371509,
-4.149651
],
[
2.5... | [
false,
false,
false
] | H29O15 | H29O15 | A29B15 | [
"H",
"O"
] | [
0.6590909090909091,
0.3409090909090909
] | [
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1
] | 44 | 2 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0015_549724"
] | null | data/MD/8749/MD_8253194125783684336578749.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "H29O15", "data_id": "biomolecules", "homo_energy": [-6.218481991218525], "homo_lumo_gap": [8.443448180886936], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [74.999845400397, 74.999845400397, 149.999690800795], "lowdin_charges": [0.138934, -0.067647, ... |
PO_1000877606027315482231764 | 10008776060273154822317644690956272329736409133333671940037808369770099404806104454926313419130264390891578093676749738586690250413829491869882653067726370 | 2025-06-19T02:13:45 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -72,303.900957 | [
[
0.3467022316131413,
0.3313260565338128,
-1.708444031644573
],
[
-0.09485818431767547,
0.3157494896590328,
2.010621540870214
],
[
-0.1842021232709032,
-0.5983316946226385,
-0.3054001815922685
],
[
-0.7845739369832895,
-0.03702229422106626,
-1.659987526585... | null | null | null | null | null | null | null | 4.059864 | 1.04079 | null | CO_8247185297849707330149298 | 8247185297849707330149298782492362458992852084539303851776873378573015220027888043379245064774875349518012392973462054697134870464495092138410921757664208 | 1717684418809051235525080410338702266171781003003489154864725733086973528812828183295165978767163667947522862224311857154252206430728079213087589245849817 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-13.41689,
-4.07384,
-6.26309
],
[
-11.94052,
-4.31426,
-6.54909
],
[
-11.65391,
-5.5255,
-7.19025
],
[
-14.07722,
-3.79769,
-7.45154
],
[
-13.63326,
-3.1463,
-5.73304
],
[
-13.82906,
-4.99806,
-5.85809
],
[
-11.64... | [
false,
false,
false
] | C32H94N6O14 | C16H47N3O7 | A47B16C7D3 | [
"C",
"H",
"N",
"O"
] | [
0.2191780821917808,
0.6438356164383562,
0.0410958904109589,
0.0958904109589041
] | [
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6... | 146 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0032_523822"
] | null | data/MD/4784/MD_6368334851578667764644784.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C32H94N6O14", "data_id": "elytes", "homo_energy": [-8.978995469232508], "homo_lumo_gap": [9.416581767890358], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [219.999753797837, 219.999753797837, 439.999507595673], "lowdin_charges": [-0.256983, -0.248258,... |
PO_1000834651157009118127036 | 1000834651157009118127036539840238819776393677636946156240437501739783528128511623145052517201790550522339634850441324777780287015885209067953752943330616 | 2025-06-19T00:39:37 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -71,429.429112 | [
[
-0.06119848190778991,
0.297859443985852,
0.17677178884253006
],
[
0.013641400223963977,
-0.021642211064638952,
0.006740404554220203
],
[
0.004574095711832434,
-0.048218832265213334,
-0.1417746498896882
],
[
-0.024751652039533223,
0.004926079761066775,
0.... | null | null | null | null | null | null | null | 0.35173 | 0.036415 | null | CO_4124262907550891720149103 | 4124262907550891720149103641539209641317781539156159338490151787581434334902565503455307417544252762379838991384162938448022800690400788477786836232642916 | 11784286338643182722146363308750780351638504265106847636150625174416823194793344110444895935534269788193232654350991053504382311442244820154507191895543695 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.012705,
-0.070608,
0.144379
],
[
1.047298,
-0.566445,
3.019485
],
[
-0.062146,
0.254156,
2.482234
],
[
-1.298654,
-0.195258,
3.15811
],
[
-2.614126,
0.141951,
2.472521
],
[
-2.838326,
-0.593028,
1.158522
],
[
-2... | [
false,
false,
false
] | C27H35MnN5O2 | C27H35MnN5O2 | A35B27C5D2E | [
"C",
"H",
"Mn",
"N",
"O"
] | [
0.38571428571428573,
0.5,
0.014285714285714285,
0.07142857142857142,
0.02857142857142857
] | [
25,
6,
7,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
... | 70 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0013_80580"
] | null | data/MD/1238/MD_1305778130577803063281238.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C27H35Mn1N5O2", "data_id": "metal_complexes", "homo_energy": [-10.420491432487339, -10.641556732549297], "homo_lumo_gap": [7.325713288550027, 7.926295789493836], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [137.999986378395, 133.99998547561, 271.9999... |
PO_1000859993571529065055146 | 10008599935715290650551463028598170741882133930347411260380623991640730458036714007838203808815577041863742767919474038784590961417095716100331289326960792 | 2025-06-19T02:27:18 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -624,291.631677 | [
[
1.0496753645056875,
0.0625236285767116,
1.6788486265733849
],
[
-1.0012152599016857,
-3.0301655280994297,
-2.6010939896028775
],
[
-2.516836515837972,
-1.991002633879384,
-0.8131895459881355
],
[
0.5368041114854696,
4.739862355564528,
2.8976211392524824
... | null | null | null | null | null | null | null | 6.06414 | 1.384751 | null | CO_7595595717133534119045248 | 7595595717133534119045248231753414067959693409144959366488862564105377696439144495827090865629429618571161439825461988255733991501071701080891492800412465 | 7333982593149381086767241589105646720457473637717564880104221164030006314875753991722363878137834201732011608566731356869902755828530951884905288793979661 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.722043,
1.585493,
2.524183
],
[
4.098432,
1.254428,
1.73759
],
[
5.565913,
2.355243,
2.206161
],
[
4.218615,
0.127657,
0.725824
],
[
6.011378,
0.001842,
0.110196
],
[
3.061386,
-0.893973,
0.26622
],
[
2.245366,
... | [
false,
false,
false
] | C44H79Cl44F4IN5 | C44Cl44F4H79IN5 | A79B44C44D5E4F | [
"C",
"Cl",
"F",
"H",
"I",
"N"
] | [
0.24858757062146894,
0.24858757062146894,
0.022598870056497175,
0.4463276836158192,
0.005649717514124294,
0.02824858757062147
] | [
6,
6,
17,
6,
17,
6,
6,
7,
7,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
7,
6,
9,
9,
9,
7,
6,
6,
6,
53,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
... | 177 | 6 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0025_531502"
] | null | data/MD/0483/MD_7541353071496552680780483.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C44Cl44F4H79I1N5", "data_id": "elytes", "homo_energy": [-8.647125405279326], "homo_lumo_gap": [5.418902624278518], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [593.000090844452, 593.000090844452, 1186.000181688905], "lowdin_charges": [-0.190351, -0.5... |
PO_1000839604121819314146529 | 10008396041218193141465298401834396366946707969099900303096241974962352375278144469458830784963357562012551791686021585518575028694823138548500024531214301 | 2025-06-19T02:27:21 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -6,187.281755 | [
[
-0.25295435256808346,
-0.6039613311056373,
2.9050100789168476
],
[
0.836968909583122,
0.16287276406244275,
-0.9165301088047885
],
[
0.724618583547412,
0.25706765513671814,
2.207280094251048
],
[
-0.37845623221665364,
0.8312406969975108,
0.176406949276523... | null | null | null | null | null | null | null | 3.414276 | 1.699015 | null | CO_7553805250158564341725669 | 7553805250158564341725669886094606340849667224470491893223587834279547806761192708478358742568238616516327081612559891407296956447660590807759576129653161 | 4797403035793966148662615665530924166366344152679177151336229679760132678507931171670897233996579277282966097458791806901085625347969472129262146504272456 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.222126,
-0.093187,
0.123831
],
[
-0.176384,
0.030664,
-0.430229
],
[
-0.947921,
-1.065107,
0.093245
],
[
-0.779368,
1.367117,
-0.194522
],
[
-1.298932,
2.384297,
-0.002646
],
[
1.867516,
0.745767,
-0.209334
],
[
... | [
false,
false,
false
] | C3H6N2 | C3H6N2 | A6B3C2 | [
"C",
"H",
"N"
] | [
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] | [
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0025_535216"
] | null | data/MD/3658/MD_1184105940503124434233658.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H6N2", "data_id": "trans1x", "homo_energy": [-10.388490842522682, -10.388436419750633], "homo_lumo_gap": [11.230955353837093, 11.230900931065044], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.000000009864, 19.000000009866, 38.00000001973], "lowd... |
PO_1000852520095422621766412 | 10008525200954226217664125700058519270590009376452244097310753345856152077521849619093751420258043717677207387345520158436559715213102759079051862477259335 | 2025-06-19T02:27:22 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -6,186.052687 | [
[
3.193412182011687,
1.7099185079963257,
1.008401288089312
],
[
0.13202183780117346,
-3.4366083745962785,
3.020511909178332
],
[
1.9082484842458687,
2.6303601906005527,
-2.010976198866937
],
[
-2.425297163152383,
-0.8545249689305501,
0.24070397068098415
... | null | null | null | null | null | null | null | 6.139842 | 3.330198 | null | CO_9857494325929026706200617 | 9857494325929026706200617904708363497740396803876756962348576665104894045685728701718817714245839847569604699017319102625162340436990978275598008684148708 | 6123689449118440775081671267228427012582896570117506920890376808656368005827867226646429942366797955885299697204100145987897557637155288038046003890148456 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.010717,
-0.647405,
-0.103843
],
[
-0.427712,
-1.064816,
0.105479
],
[
-0.52436,
0.984874,
0.089675
],
[
2.008193,
-0.86237,
0.462852
],
[
1.446507,
-0.654128,
-1.044391
],
[
-0.474994,
-1.4411,
1.281951
],
[
-0.6... | [
false,
false,
false
] | C3H6N2 | C3H6N2 | A6B3C2 | [
"C",
"H",
"N"
] | [
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] | [
6,
6,
6,
1,
1,
1,
1,
1,
1,
7,
7
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0025_536354"
] | null | data/MD/3470/MD_2194815609037851404083470.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H6N2", "data_id": "ani2x", "homo_energy": [-8.405243394908725], "homo_lumo_gap": [9.310620630711473], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [18.999999932524, 18.999999932524, 37.999999865048], "lowdin_charges": [-0.201772, -0.238756, -0.26585... |
PO_1000839760898714586721648 | 10008397608987145867216482090352944048605734226021686385905611584174850763596878721533325532989851102339326085487486259100868997628445310811555719737977262 | 2025-06-19T04:20:05 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -28,021.733764 | [
[
2.3379708204235174,
1.486315614213153,
0.667349981694945
],
[
0.487520122522544,
2.6752716069325735,
2.2090898424802305
],
[
0.826397612452728,
3.4689424675386387,
-1.6999396445008812
],
[
-5.3990347373521415,
-0.7147901810202743,
0.05791842251428943
]... | null | null | null | null | null | null | null | 10.578769 | 3.275274 | null | CO_6870521794562363671147226 | 6870521794562363671147226648134240912816827731783828407245103276028955537685002637453962731814498619604525555380955263029011557566180989646549441921332367 | 266631133588475274151039140930919273018792628974895343779115078500087000536726904549487450784519254281853299756690472639364587100150077759691761081418820 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.787278,
0.052739,
-0.064745
],
[
-0.364478,
0.523893,
0.324227
],
[
-2.731982,
0.379559,
1.091622
],
[
-4.005836,
0.03253,
0.473245
],
[
-4.74121,
0.868693,
-0.399037
],
[
-4.716895,
-1.219624,
0.796111
],
[
-5.... | [
false,
false,
false
] | C14H18N2O5 | C14H18N2O5 | A18B14C5D2 | [
"C",
"H",
"N",
"O"
] | [
0.358974358974359,
0.46153846153846156,
0.05128205128205128,
0.1282051282051282
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
8,
8,
8,
8,
8
] | 39 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0002_917202"
] | null | data/MD/5199/MD_2695469208489307973045199.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C14H18N2O5", "data_id": "ani2x", "homo_energy": [-9.309532175270498], "homo_lumo_gap": [9.639415808043902], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [77.999995009393, 77.999995009393, 155.999990018785], "lowdin_charges": [-0.339517, -0.360697, -0.... |
PO_1000831136154507118300540 | 10008311361545071183005409087504627030246510762125386762907669850887027670859911978215930679334136963942951835308282517679929230950705954643545323281247444 | 2025-06-19T04:20:00 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -76,831.244656 | [
[
-0.10395068564268133,
-0.19652207921477605,
0.480729272920508
],
[
1.1798885339410876,
1.3776013425414106,
-1.3688229272021935
],
[
-1.3062154292340573,
0.20082677471712146,
1.113096256731061
],
[
-0.3630363998023654,
-0.1150646912691482,
0.3873543581280... | null | null | null | null | null | null | null | 4.5001 | 1.385558 | null | CO_3748096178208740059309307 | 3748096178208740059309307329636497726275347336902486182213893508565901986199090269062488275606777961902143021625257991923034678232104737153914702723427950 | 4270832477120290605952482892041025191420998232415167159340972140290940624651971130913060034166257080002742555323998092861443771870416676201276002201742187 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.91622,
6.89652,
-3.45582
],
[
-0.26249,
7.79158,
-3.16046
],
[
-0.44229,
8.63334,
-4.03463
],
[
1.6499,
6.71439,
-2.67056
],
[
0.39277,
5.97913,
-3.72507
],
[
1.44952,
7.41571,
-4.25214
],
[
-0.95974,
7.56437... | [
false,
false,
false
] | C36H57N9O7S | C36H57N9O7S | A57B36C9D7E | [
"C",
"H",
"N",
"O",
"S"
] | [
0.32727272727272727,
0.5181818181818182,
0.08181818181818182,
0.06363636363636363,
0.00909090909090909
] | [
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
7... | 110 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0000_922480"
] | null | data/MD/3548/MD_1167686340083840486313548.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C36H57N9O7S1", "data_id": "biomolecules", "homo_energy": [-9.146100590808148], "homo_lumo_gap": [8.190327868088273], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [204.000031176239, 204.000031176239, 408.000062352478], "lowdin_charges": [-0.01257, -0.5... |
PO_1000813755300645645307466 | 10008137553006456453074663043444674504108458251780753497916070401188296260268128385525154760705120708985552934386431235513227877852878238308748411395387267 | 2025-06-19T02:07:58 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -19,399.020284 | [
[
0.05449612968321667,
0.19399129076085095,
0.2552788871109086
],
[
0.0006143394355299722,
-0.05563800810502788,
-0.017591129197183794
],
[
0.09813027329077693,
0.007911182177736266,
-0.05688365625822768
],
[
-0.08712307129765699,
0.024288544903316354,
-0.... | null | null | null | null | null | null | null | 0.574684 | 0.171328 | null | CO_2207504630616249415721747 | 2207504630616249415721747572747268164252614846259506227959567264621716277766047600087795691343290257528410149581393644593276147151484598963176122336748964 | 5170000031584652686477402727075266224074274822183017232967775412653852766408917866434479108382286072700455013182845777597702618367330844619111473912795919 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.620717,
1.430427,
-1.582421
],
[
0.383389,
0.499141,
-2.090134
],
[
1.462844,
1.908108,
-2.076306
],
[
-0.236234,
2.098604,
-1.621332
],
[
0.989137,
1.156294,
-0.116567
],
[
-0.15268,
0.542886,
0.563023
],
[
-1.0... | [
false,
false,
false
] | C15H19NO | C15H19NO | A19B15CD | [
"C",
"H",
"N",
"O"
] | [
0.4166666666666667,
0.5277777777777778,
0.027777777777777776,
0.027777777777777776
] | [
6,
1,
1,
1,
6,
6,
6,
6,
7,
6,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
8,
1
] | 36 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0023_444214"
] | null | data/MD/2034/MD_9502889836422303384322034.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C15H19N1O1", "data_id": "geom_orca6", "homo_energy": [-8.481163161916708], "homo_lumo_gap": [9.299736076301723], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [62.000026674752, 62.000026674752, 124.000053349503], "lowdin_charges": [0.006416, 0.089478, ... |
PO_1000829039745060871968272 | 10008290397450608719682721638188382356370191206067887632166332534916532376596007166359710239308163204330468803246513190126498484808245423476212631947529092 | 2025-06-19T04:21:59 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -87,912.70011 | [
[
-1.3586593042196928,
1.2254925026726828,
0.15170682214821454
],
[
-0.01857565609369814,
0.007488595630386697,
0.0026662341786414215
],
[
0.06738913314274579,
-0.10058331157926123,
-0.13844044305954142
],
[
0.06353201531235592,
0.038298641348319076,
0.075... | null | null | null | null | null | null | null | 1.835974 | 0.133051 | null | CO_7920936425566981263078508 | 79209364255669812630785089107963572179640763394110489021882528430373644064925133717277972696157936034356538218767014266191207295979509259719395059230321 | 11264400164380905582428188412632269859122921450053920404281938356026146044096041297370917241188715680826300392827697665999952430306126930919465719730167992 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0071,
-0.102468,
-0.052386
],
[
-0.868123,
-3.197631,
3.609402
],
[
0.011822,
-2.084826,
3.163306
],
[
-0.324837,
-0.863735,
3.397004
],
[
-1.491302,
-0.557619,
3.924917
],
[
-2.740973,
-0.00899,
3.042745
],
[
-3... | [
false,
false,
false
] | C36H35B2F8LaN12O4 | B2C36F8H35LaN12O4 | A36B35C12D8E4F2G | [
"B",
"C",
"F",
"H",
"La",
"N",
"O"
] | [
0.02040816326530612,
0.3673469387755102,
0.08163265306122448,
0.35714285714285715,
0.01020408163265306,
0.12244897959183673,
0.04081632653061224
] | [
57,
6,
6,
7,
8,
5,
9,
9,
8,
7,
6,
6,
6,
7,
8,
5,
9,
9,
8,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
7,
6,
6,
7,
6,
6,
7,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
... | 98 | 7 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0034_965440"
] | null | data/MD/0424/MD_1029675235495640836690424.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 2, "composition": "B2C36F8H35La1N12O4", "data_id": "metal_complexes", "homo_energy": [-13.17246053528967, -13.323402093566836], "homo_lumo_gap": [5.792106783602714, 5.861604663508948], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [229.000044623144, 229.000039608233, 458... |
PO_1000872136458745193773319 | 10008721364587451937733197046855514593549695143615531935733520309949472129032090388636824967929477401122041898519946601643660907562877244230911603322548392 | 2025-06-19T02:05:05 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -41,545.347198 | [
[
-0.12159441961449868,
-1.0125887412786914,
-0.9656913018715019
],
[
-0.8258413285309433,
0.6491087747256034,
2.3395355425030138
],
[
-1.0189080505255075,
-3.026734493516951,
-0.2148000529620874
],
[
1.61363670375125,
2.601423862163263,
-0.429075600839851... | null | null | null | null | null | null | null | 7.243327 | 2.37544 | null | CO_1228715817276133965664431 | 12287158172761339656644315100409217214658584364176837321071519298202053744412035269725329303857971765684551495520577728676312361263200884978307404231027652 | 239957422199498946802673755893678089137762989676913139339898670613594838741571716699018634590749570240447415237698243593588565919587646472140039171110849 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.866712,
-2.309133,
-0.50939
],
[
-1.646041,
-1.101894,
-0.815803
],
[
-1.569339,
0.080452,
0.125436
],
[
-0.351859,
0.577806,
0.368474
],
[
0.037464,
-2.578553,
-1.780784
],
[
1.277357,
-3.427039,
-1.854417
],
[
... | [
false,
false,
false
] | C4H31NO12S | C4H31NO12S | A31B12C4DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.08163265306122448,
0.6326530612244898,
0.02040816326530612,
0.24489795918367346,
0.02040816326530612
] | [
6,
7,
6,
8,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8
] | 49 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0000_457588"
] | null | data/MD/3567/MD_4243833020394820823453567.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -2, "composition": "C4H31N1O12S1", "data_id": "biomolecules", "homo_energy": [-1.121598909152369], "homo_lumo_gap": [6.058723943869464], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [87.999917866095, 87.999917866095, 175.999835732189], "lowdin_charges": [-0.217803, -0.0... |
PO_1000875221892363353441261 | 10008752218923633534412610044704546682841861091717298852979259425505705643499299898782921734971291994742887313421831223594446466094319594239238058708967781 | 2025-06-19T04:22:07 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -7,798.656036 | [
[
0.025060904351015375,
0.011675174644625268,
0.07110252629561775
],
[
0.15338189598368693,
-0.13241243982279272,
0.05498283954822807
],
[
0.17663901706530244,
-0.18198079281672866,
-0.031025452756974405
],
[
-0.00605751950325862,
0.5315058388028019,
-0.30... | null | null | null | null | null | null | null | 0.614831 | 0.212123 | null | CO_8164702768417364092213234 | 8164702768417364092213234161926129486141087604756377309575604311116305536595747724652311518916249707706861544916645579290115708304753726007971770097855094 | 5566918817611866166892631498312077583921110805604515463611530266240565439116927591970680421360618916455472998388901531876801749150489786084068480991024538 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.473121,
0.540798,
0.175837
],
[
0.320636,
-0.101463,
-0.5802
],
[
-0.480696,
-1.140113,
0.236519
],
[
-1.696466,
-0.43375,
0.659768
],
[
-1.695533,
0.650155,
0.000689
],
[
-0.67072,
0.925213,
-0.833827
],
[
1.661... | [
false,
false,
false
] | C4H7NO | C4H7NO | A7B4CD | [
"C",
"H",
"N",
"O"
] | [
0.3076923076923077,
0.5384615384615384,
0.07692307692307693,
0.07692307692307693
] | [
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0021_927403"
] | null | data/MD/0632/MD_1214094656439733972850632.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H7N1O1", "data_id": "trans1x", "homo_energy": [-9.575877221677004, -9.57585001029098], "homo_lumo_gap": [10.57956919518579, 10.579541983799764], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [23.000007602863, 23.000007602655, 46.000015205518], "lowdi... |
PO_1000863511448098979384200 | 10008635114480989793842008523623087475051638836749211555024633168096848091436767763568947191432719546478431318505721005884557656729263148984740891057418183 | 2025-06-19T02:05:07 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -5,309.278126 | [
[
0.03884710911590615,
0.07332051431543146,
-0.13854446990126545
],
[
-0.16851895845104461,
0.04590010841596938,
0.047832241164827094
],
[
-0.03230802195434517,
-0.028175179000216155,
0.07616749705989592
],
[
0.1600219760850136,
0.5694477138496472,
-0.4788... | null | null | null | null | null | null | null | 1.021563 | 0.348973 | null | CO_8609917394037045024860508 | 8609917394037045024860508048983061310535033472138701977789073867519317690649956699455085743898731999840767103736768632019584003242293392550089787468353665 | 8510751016546141911748489038479939715606803766636392911690261682007628063686756469355290940380504100316562093149054480384417065224214008995510528903314551 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.37492,
1.422839,
-0.478533
],
[
-0.086486,
-0.011749,
-0.13788
],
[
-1.232634,
-0.983203,
-0.237253
],
[
1.133507,
-0.374458,
0.325034
],
[
2.383798,
-0.385957,
0.734623
],
[
0.5409,
2.016151,
-0.522863
],
[
-0.... | [
false,
false,
false
] | C5H8 | C5H8 | A8B5 | [
"C",
"H"
] | [
0.38461538461538464,
0.6153846153846154
] | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 | 2 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0032_483946"
] | null | data/MD/4799/MD_4752599399049969979334799.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H8", "data_id": "trans1x", "homo_energy": [-7.365741237391871, -7.354067552787419], "homo_lumo_gap": [7.655624132709456, 7.649637627784095], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.000001761369, 19.000001759795, 38.000003521164], "lowdin_ch... |
PO_1000874410195750465187359 | 10008744101957504651873598243763247361464983892356532798040217646599338285225180243792778005579656554844494631835419391828935627688762623413077726709788143 | 2025-06-19T04:22:52 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -9,910.175147 | [
[
-0.6517990230095759,
0.7728607100090173,
0.48596342228551387
],
[
-1.3230156870393897,
0.3498299274218527,
-0.1847893118550094
],
[
0.43153686665907065,
0.6132764899811449,
0.6340952280633968
],
[
-0.5741565353772566,
-0.1856858041726649,
0.8486159049349... | null | null | null | null | null | null | null | 1.883876 | 0.974551 | null | CO_8844496727242121074166513 | 8844496727242121074166513487447821548856899362349299695558751044195364350185068613089401609565749895528890305251362720007818077108788944323514179876173474 | 6741062483211130107411947482951821615682432991089737851540677766937809310670927777254200961179987044458004472467929001818361206457086257310045666943044082 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.15248,
-0.041063,
0.529146
],
[
-2.609658,
-0.419441,
0.560538
],
[
-2.791837,
-1.748107,
1.164138
],
[
-0.955798,
1.338173,
-0.058556
],
[
-0.760375,
-0.125136,
1.551852
],
[
-0.661757,
-0.777543,
-0.060113
],
[
... | [
false,
false,
false
] | C5H16N3 | C5H16N3 | A16B5C3 | [
"C",
"H",
"N"
] | [
0.20833333333333334,
0.6666666666666666,
0.125
] | [
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0020_965607"
] | null | data/MD/5812/MD_1063033144836877905775812.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H16N3", "data_id": "biomolecules", "homo_energy": [-2.8414129286644276, -9.289695074858734], "homo_lumo_gap": [3.658897387608468, 9.986687516486878], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [33.999979481751, 32.999989041586, 66.999968523338], "... |
PO_1000854318691389637792130 | 10008543186913896377921309804010215106954993948408763286318387631132878478369361913252874651260868078437991293437886728885735802617196574346750057450205890 | 2025-06-19T02:05:10 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -5,312.876419 | [
[
0.10897169053959714,
-0.2130498000645287,
-0.055821122085937085
],
[
0.42495772170724616,
-0.22562650638938428,
-0.1698426653020878
],
[
-0.44924816922704486,
-0.756835022800269,
1.8742569038149812
],
[
-0.25125577884795075,
-0.10949311029989461,
0.36359... | null | null | null | null | null | null | null | 3.323032 | 0.769448 | null | CO_8750015623212586679595817 | 8750015623212586679595817497296475773425715687501585814460171444010177636033326124823781749942752422844102831702316993741444861686314246773340413412989362 | 3853570541578497533459943031583628279594872301865420742576159006287882483068557947683322415938871984052533106272955824305037840022792193570830880319915375 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.173155,
-0.617161,
0.918998
],
[
-1.192771,
-0.242327,
-0.156489
],
[
-0.449949,
0.849003,
-0.927061
],
[
0.874081,
0.729268,
-0.847266
],
[
1.196138,
-0.265883,
0.255937
],
[
-0.244297,
-1.671457,
1.19658
],
[
... | [
false,
false,
false
] | C5H8 | C5H8 | A8B5 | [
"C",
"H"
] | [
0.38461538461538464,
0.6153846153846154
] | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 | 2 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0032_488722"
] | null | data/MD/1621/MD_1616471330708147737281621.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H8", "data_id": "trans1x", "homo_energy": [-8.793876410108737, -8.793876410108737], "homo_lumo_gap": [9.99125902933897, 9.99125902933897], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.000003008881, 19.000003008882, 38.000006017763], "lowdin_char... |
PO_1000843203592814509364946 | 10008432035928145093649462094069919024958881409569240978669985510060642251943355226417829545199490297537491085233509544098423787204138759993372761924204172 | 2025-06-19T02:27:26 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -12,953.807611 | [
[
-1.1426521182326568,
-0.3962381372827431,
-1.1907945887282405
],
[
2.2300380099053494,
-0.24017278072793943,
0.49516689243130096
],
[
-1.9357902976457313,
-1.3327588317792913,
0.16527026651846932
],
[
2.709861534536125,
2.2114350486940264,
-1.23782423426... | null | null | null | null | null | null | null | 3.710257 | 1.065226 | null | CO_7330622688042183793378679 | 7330622688042183793378679214759356270824027948974513591260215686251406530636297390522784035731244750729406905669799579595882532269384345982010947261532028 | 10981744076950876355611382103712959272845367154695161582957270928334277014025542953928724551992536326366067749023072364175159963445538678914650566605410124 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.949164,
1.694314,
-0.731627
],
[
0.812573,
1.347036,
-0.05216
],
[
0.985632,
0.216209,
0.863234
],
[
-0.555472,
-0.219018,
1.353905
],
[
-1.220356,
-0.80557,
0.365495
],
[
1.961325,
2.09821,
-1.881763
],
[
2.9071... | [
false,
false,
false
] | C3H10NO4 | C3H10NO4 | A10B4C3D | [
"C",
"H",
"N",
"O"
] | [
0.16666666666666666,
0.5555555555555556,
0.05555555555555555,
0.2222222222222222
] | [
6,
7,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
8,
1,
1,
8
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0013_533656"
] | null | data/MD/3232/MD_5244070829495521529883232.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "C3H10N1O4", "data_id": "biomolecules", "homo_energy": [-4.137654513321185], "homo_lumo_gap": [7.94749345920682], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [33.999966231437, 33.999966231437, 67.999932462874], "lowdin_charges": [-0.384581, 0.004069,... |
PO_1000822109424963420523230 | 10008221094249634205232301829349451455679096954961087102432176906745620509113469614905963347363274284085525227721376724773821225104199028174285004254488407 | 2025-06-19T02:05:10 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -18,570.096002 | [
[
-0.30977347413211265,
-1.0398757583361204,
1.5983111279859386
],
[
2.361181353112349,
-2.3994522265444393,
1.464413053222835
],
[
-1.2906036896653874,
2.5644065044606377,
-1.8522718104069829
],
[
0.9125871161223573,
0.02010582254410957,
0.230798949273881... | null | null | null | null | null | null | null | 3.671111 | 1.644 | null | CO_1243922979939412888657814 | 12439229799394128886578145956266936404638076863707489966153662422953593463482060893307066679298096824166208087623602050065926792041913504267478216148156126 | 8888998723576201715761416601591291188225531205796722445245725742641340505165464980800554700950597581592729648235456625946003101857260146280173893230074746 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.404875,
-0.838221,
0.942522
],
[
2.698101,
-1.071146,
0.47786
],
[
-1.335452,
-0.471997,
0.165045
],
[
-2.444472,
-0.891669,
-0.154812
],
[
-0.954547,
0.896573,
-0.388263
],
[
2.638611,
0.336044,
-0.187676
],
[
... | [
false,
false,
false
] | C2H5NO2S | C2H5NO2S | A5B2C2DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.18181818181818182,
0.45454545454545453,
0.09090909090909091,
0.18181818181818182,
0.09090909090909091
] | [
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1
] | 11 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0004_464492"
] | null | data/MD/8301/MD_5348565000636623200218301.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C2H5N1O2S1", "data_id": "reactivity", "homo_energy": [-9.075623101005036, -9.075677523777085], "homo_lumo_gap": [8.47517665699135, 8.47531271392147], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [27.999987533467, 27.999987533394, 55.99997506686], "low... |
PO_1000838400755101946331340 | 10008384007551019463313408876047081627513249377862550671685924493730671078557730727818685273364304892072583087207594618827829778872121415697536241260646904 | 2025-06-19T02:27:33 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -22,745.946231 | [
[
-0.5057241513373791,
-2.056400190363716,
-2.1692063216021156
],
[
1.819152965298755,
1.73793412432236,
1.6354106067297076
],
[
0.17638283232705768,
2.6032969623791007,
-0.1172415416352895
],
[
-0.15589993176497358,
-0.6473694747283348,
-0.336313277132650... | null | null | null | null | null | null | null | 3.214954 | 1.103374 | null | CO_1186551302698474941840270 | 11865513026984749418402707520053083416247905773712116530900513506296502015314693684151616157758915696741793778685605007156133881598652795511845385377224157 | 5117418521600406126073154269195346939198033294197548442446503237501150181026542466992388061915034368963403143075937378131177778396194260132926407395805784 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.029077,
2.815157,
-0.908489
],
[
-0.300427,
-0.997994,
-0.440627
],
[
-2.578486,
0.837978,
-2.074048
],
[
-1.694426,
1.751959,
-0.193931
],
[
0.469581,
-0.262195,
0.359666
],
[
-2.071163,
0.563467,
-0.917281
],
[
... | [
false,
false,
false
] | C16H12N4 | C4H3N | A4B3C | [
"C",
"H",
"N"
] | [
0.5,
0.375,
0.125
] | [
7,
7,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0013_539484"
] | null | data/MD/0159/MD_2175505801291430840910159.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C16H12N4", "data_id": "spice", "homo_energy": [-8.829604959958731], "homo_lumo_gap": [8.966478231661299], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [67.999994190206, 67.999994190206, 135.999988380412], "lowdin_charges": [0.147267, 0.096493, 0.13226... |
PO_1000830814810461195855669 | 10008308148104611958556696662420311469300045988572916460293063042135213679760503205639922817944994241270502290843077270044179162850352549254084488999967676 | 2025-06-19T03:57:54 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -62,667.929753 | [
[
0.022640570497200634,
1.795257902052815,
1.0343168786174384
],
[
-0.975573800413219,
-1.364125007152807,
0.3171717726126884
],
[
2.46645615698261,
-0.8518636712703495,
-1.266513531096906
],
[
0.034892495046312734,
-0.37605677572207763,
-0.60079733131756
... | null | null | null | null | null | null | null | 22.385847 | 1.903377 | null | CO_1099242728245802823684792 | 10992427282458028236847921678794633350063928199028824745348038142785292508101086273008653718156182397750089964130255643355431132853324795466047836974772493 | 1348270958042801542628377850481792191032275220005324016493906906440446208070113474273469782228504141566233847567161560822437176556023753295306464691670982 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.38875,
-7.00225,
-9.35163
],
[
-0.34571,
-5.83609,
-9.17839
],
[
0.81267,
-6.01393,
-9.42992
],
[
-0.98355,
-7.79082,
-8.71755
],
[
-2.31411,
-6.69574,
-8.86391
],
[
-1.62954,
-7.24807,
-10.38589
],
[
-0.72838,
... | [
false,
false,
false
] | C35H42N9O6 | C35H42N9O6 | A42B35C9D6 | [
"C",
"H",
"N",
"O"
] | [
0.3804347826086957,
0.45652173913043476,
0.09782608695652174,
0.06521739130434782
] | [
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
6,
6,
7,
6,
6... | 92 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0020_878824"
] | null | data/MD/0083/MD_5176807515782448624560083.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "C35H42N9O6", "data_id": "biomolecules", "homo_energy": [-3.6843672449272757], "homo_lumo_gap": [5.292396890651234], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [182.000106293571, 182.000106293571, 364.000212587142], "lowdin_charges": [0.019333, -0.5... |
PO_1000808598266329424494102 | 10008085982663294244941025439927707633934975052695315083630742917995061771172247041221867983255039313318409978659996945509637625609777865999787606947000687 | 2025-06-19T02:27:29 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -112,983.817827 | [
[
-0.20408374560249828,
-0.9491593644122478,
-1.2354732687846097
],
[
0.9053332108061717,
0.6044867103651007,
1.7498591587909778
],
[
-1.895832060504134,
-1.2403841790358847,
-2.455134406205098
],
[
1.3702328688597476,
-1.3562322854971565,
0.95640493935356... | null | null | null | null | null | null | null | 5.609755 | 1.332568 | null | CO_9312719273514630359194582 | 9312719273514630359194582120520998797422978312660563555357719937416939529944679353842058673364303647736599603630660868077644909121755370545423423056884377 | 5375856427330493063803236265181082358576740884643110956593940570377442968343348924625370974423311586164862062893857093227207338218278848120447165829239928 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.2285,
14.57535,
18.08192
],
[
-6.74643,
14.31509,
18.21533
],
[
-7.40799,
15.72828,
18.34869
],
[
-8.81599,
15.49227,
18.36429
],
[
-9.70722,
16.56974,
18.61534
],
[
-7.29973,
13.3846,
17.0529
],
[
-7.06055,
... | [
false,
false,
false
] | C36H84F12N6O16 | C18F6H42N3O8 | A42B18C8D6E3 | [
"C",
"F",
"H",
"N",
"O"
] | [
0.23376623376623376,
0.07792207792207792,
0.5454545454545454,
0.03896103896103896,
0.1038961038961039
] | [
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1... | 154 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0014_571317"
] | null | data/MD/6903/MD_1266979524798771001866903.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C36F12H84N6O16", "data_id": "elytes", "homo_energy": [-4.087558351650325], "homo_lumo_gap": [2.2930762888874026], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [288.999859824679, 288.999859824679, 577.999719649358], "lowdin_charges": [-0.037448, -0.230... |
PO_1000822954591860063600118 | 10008229545918600636001185378782283756237606437904849086943951743386596039229450478514238286110917284800813758704259432760215782120926612543819776363934944 | 2025-06-19T03:58:19 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -43,434.180848 | [
[
0.24671603307693474,
-0.5487338253621927,
0.0005204427410227545
],
[
0.2596721314127839,
-2.2004547404419945,
-3.082247340310681
],
[
2.5728441457612465,
0.6677243343433636,
1.8927405144085876
],
[
0.3702404771355404,
0.989943902749922,
0.690855419938540... | null | null | null | null | null | null | null | 4.714221 | 1.865627 | null | CO_3375947742143301930481351 | 3375947742143301930481351134017311021636429380170528784138092289233067252614933934449211609210797700678772357758182535333891110631865829939550545227394255 | 9311522879994785555612314410397373911628573796484169699661871001165651068072220101689972434698524491238244620460933182772649072768297168109634550638309513 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.804562,
-0.560374,
2.490347
],
[
-1.802719,
-2.642253,
3.668935
],
[
-2.944362,
-2.26486,
2.838003
],
[
-0.617268,
-2.173616,
3.29863
],
[
-0.423809,
-1.171529,
2.421073
],
[
1.979929,
-0.565311,
-1.196217
],
[
-... | [
false,
false,
false
] | C27H22N6O3 | C27H22N6O3 | A27B22C6D3 | [
"C",
"H",
"N",
"O"
] | [
0.46551724137931033,
0.3793103448275862,
0.10344827586206896,
0.05172413793103448
] | [
7,
6,
6,
7,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 58 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0010_865083"
] | null | data/MD/9808/MD_6312198285237380000249808.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C27H22N6O3", "data_id": "orbnet_denali", "homo_energy": [-8.420998787416833], "homo_lumo_gap": [8.116095207013798], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [125.000083519251, 125.000083519251, 250.000167038502], "lowdin_charges": [-0.11085, -0.08... |
PO_1000893961922189003182904 | 10008939619221890031829040888313361106307653611825258893648309950410648066993881376373361064370345974193894970592146415412198487306916458842547620252906092 | 2025-06-19T04:22:54 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -9,909.06421 | [
[
-0.07613268432047567,
-0.6269663297923082,
0.557308249361262
],
[
1.0868216887525761,
0.7643969462983267,
0.7356001773511208
],
[
-0.5159107085618021,
0.5036063335042578,
-0.5208211560144734
],
[
0.4139881092451694,
-0.22324031678811762,
-0.0275470070286... | null | null | null | null | null | null | null | 1.871713 | 0.706497 | null | CO_1840753794831217850432027 | 1840753794831217850432027861518374832513248195527300856183924708344083571745240124319747832762529236389584144031671530383647494694709570262784308650827212 | 12016734181828869622333998357163775771230737237887012931824067009081149808210759149284748340942910157259400312232455349984388957193437564483452052110213116 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.259855,
-3.12207,
-0.896292
],
[
0.203787,
-2.462861,
-2.183918
],
[
-1.311395,
-3.320509,
-0.727954
],
[
0.141429,
-4.121814,
-0.794583
],
[
0.06116,
-2.599491,
0.009131
],
[
-0.404935,
-2.653638,
-3.059288
],
[
... | [
false,
false,
false
] | C5H16N3 | C5H16N3 | A16B5C3 | [
"C",
"H",
"N"
] | [
0.20833333333333334,
0.6666666666666666,
0.125
] | [
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0020_969128"
] | null | data/MD/7364/MD_4982166490406966243887364.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C5H16N3", "data_id": "biomolecules", "homo_energy": [-14.58149331501743], "homo_lumo_gap": [11.671888652975941], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [33.000007154181, 33.000007154181, 66.000014308363], "lowdin_charges": [-0.166793, -0.146895,... |
PO_1000818748134131942714836 | 10008187481341319427148360643501493071358546636169948958215773567176177844289629700119541432120883737549343901041734160387212903522611182214261921752668881 | 2025-06-19T04:22:58 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -119,028.570151 | [
[
-0.08163083457792404,
-0.07455495245800553,
-0.12134101166787681
],
[
0.004887667476950185,
0.18016096586239652,
-0.042301592160977536
],
[
0.3232428161195919,
-1.1237882414529161,
0.844155914790023
],
[
0.450781575267683,
0.600425704038697,
0.7572197627... | null | null | null | null | null | null | null | 2.553998 | 0.272647 | null | CO_1300839151938521412546361 | 13008391519385214125463612661026348148024949791408559158561415824341132454457276429229719249964938698842747207012007811787905099911251272131464782155758528 | 3418754340481246356109462487439282981471958599725956362709487263197683809534539733373393620076890167165893905141141432568734311615721588152399776367965882 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.614155,
1.183352,
-0.380118
],
[
0.633623,
1.319371,
0.494974
],
[
-0.746015,
0.863349,
0.157736
],
[
-1.245692,
-0.370687,
0.933669
],
[
-2.708478,
-0.282922,
0.752234
],
[
-3.618005,
-1.454233,
0.794702
],
[
-2... | [
false,
false,
false
] | C33H73BrN5O3 | BrC33H73N5O3 | A73B33C5D3E | [
"Br",
"C",
"H",
"N",
"O"
] | [
0.008695652173913044,
0.28695652173913044,
0.6347826086956522,
0.043478260869565216,
0.02608695652173913
] | [
6,
6,
6,
6,
6,
6,
8,
8,
7,
6,
6,
8,
35,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
... | 115 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0008_973403"
] | null | data/MD/6794/MD_2302327120927929636826794.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "Br1C33H73N5O3", "data_id": "elytes", "homo_energy": [-9.290266513965246], "homo_lumo_gap": [5.30782574652705], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [182.000057923962, 182.000057923962, 364.000115847925], "lowdin_charges": [0.060071, -0.126683,... |
PO_1000828893092225796130014 | 10008288930922257961300144408612643296469440366889936202059541067977724455028725635511204597712051655306094065502910599933346344154677561472476989747652382 | 2025-06-19T04:23:02 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -38,766.931377 | [
[
-0.3845960784493241,
-0.48743558464424724,
0.3260903645067943
],
[
0.017382201338595173,
0.3416795297880115,
-0.3272440700040363
],
[
0.5032210793776158,
0.10649155282175617,
-0.6498692556758043
],
[
-0.35008420954361513,
0.047407289202391366,
0.24673757... | null | null | null | null | null | null | null | 1.868646 | 0.595903 | null | CO_4727735634905815140115339 | 472773563490581514011533926344593924798480557948680425554123150750492295685547134891990757250928984783637195094495627043317561044868236167479065020048238 | 11890006679051962214752966873577899441894491586642675371727649059382056067745239488826656604918637969075700996098663298318464486194607236291169361736394520 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.960801,
-0.364622,
-0.751396
],
[
3.795723,
-0.672105,
0.09098
],
[
1.450354,
-1.403052,
0.249713
],
[
2.587631,
-0.919558,
-0.689293
],
[
1.158283,
-0.346275,
1.221908
],
[
0.178063,
0.572972,
0.818675
],
[
-1.0... | [
false,
false,
false
] | C21H20IN3O2 | C21H20IN3O2 | A21B20C3D2E | [
"C",
"H",
"I",
"N",
"O"
] | [
0.44680851063829785,
0.425531914893617,
0.02127659574468085,
0.06382978723404255,
0.0425531914893617
] | [
6,
7,
6,
6,
7,
6,
6,
7,
6,
6,
6,
6,
53,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 47 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0022_950267"
] | null | data/MD/7752/MD_3040847148163165673707752.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21H20I1N3O2", "data_id": "orbnet_denali", "homo_energy": [-7.647896099078536], "homo_lumo_gap": [6.253339776715739], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [103.999988066247, 103.999988066247, 207.999976132493], "lowdin_charges": [-0.095842, -0... |
PO_1000856446097370358997918 | 1000856446097370358997918428246535620676736976009975479351275478655173417740289766154605748867772537711283447715655336692604317591203622766387325177285977 | 2025-06-19T04:23:03 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -41,444.566434 | [
[
-0.7202621574455734,
0.0866920001092375,
-0.18911349632078212
],
[
0.6057038706931324,
-1.1130160383064,
0.20161178399332472
],
[
-1.60099150323303,
-0.9973135077170615,
-0.2327772076169194
],
[
-0.09956325203438735,
0.6158133462389866,
-0.29254296789143... | null | null | null | null | null | null | null | 4.764974 | 0.4455 | null | CO_2218345285114334455048848 | 2218345285114334455048848100189937135558432419554064926763543028295622075198513828299065000945405089185820448855917554874627800367580514527441395912646851 | 11446577307426891123216004614303541141268468255239819233489179486273324655902321880073942312986999892130956863666749671632376531156181954417648350643451669 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.558034,
0.963718,
-1.649106
],
[
5.126251,
1.383365,
-2.179907
],
[
4.091991,
0.236945,
-2.087197
],
[
2.775956,
0.260336,
-2.426487
],
[
1.960161,
1.463423,
-2.96286
],
[
2.400692,
2.276454,
-3.789191
],
[
0.753... | [
false,
false,
false
] | C25H50N3O5 | C25H50N3O5 | A50B25C5D3 | [
"C",
"H",
"N",
"O"
] | [
0.30120481927710846,
0.6024096385542169,
0.03614457831325301,
0.060240963855421686
] | [
6,
6,
6,
6,
6,
8,
8,
6,
8,
8,
6,
8,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7... | 83 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0022_951091"
] | null | data/MD/0810/MD_8943612482118558582990810.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "C25H50N3O5", "data_id": "elytes", "homo_energy": [-4.676848127394022], "homo_lumo_gap": [7.181492942620881], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [131.000058277026, 131.000058277026, 262.000116554052], "lowdin_charges": [-0.114396, -0.152682,... |
PO_1000859592934998076611167 | 1000859592934998076611167210550883092039667004550835217248379021447362882925611597185341633424147026114877801347444979868733356178650226138037250188175350 | 2025-06-19T03:58:34 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -37,224.800839 | [
[
0.7214077382562152,
0.246990112694527,
-0.4679024496613243
],
[
1.8034761768152157,
0.7445191806217635,
-0.4622927135182896
],
[
-0.34850663194734627,
0.6535263416652124,
0.7770771138221683
],
[
-0.07730443896326646,
-0.4673529020303284,
-0.8379957054187... | null | null | null | null | null | null | null | 2.005131 | 0.557781 | null | CO_6766279391084809558983313 | 6766279391084809558983313587578503543790142777661575788806207123772526210429295573733915064314355701723072907943423942553385377842879556496514504017380030 | 7891855533749625959334818988116026656732090074309663917480438930777684829568046590269744824274003955284268386368537400098328462725902287888098587266647024 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
13.556801,
-13.05053,
-18.416498
],
[
16.213729,
-14.0278,
-18.778072
],
[
15.711511,
-12.69966,
-18.062405
],
[
14.90755,
-14.254485,
-19.616239
],
[
16.4002,
-15.146366,
-17.751922
],
[
17.430058,
-13.58811,
-19.595814
... | [
false,
false,
false
] | C5H20AgO9P | AgC5H20O9P | A20B9C5DE | [
"Ag",
"C",
"H",
"O",
"P"
] | [
0.027777777777777776,
0.1388888888888889,
0.5555555555555556,
0.25,
0.027777777777777776
] | [
47,
15,
8,
8,
8,
8,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1
] | 36 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0029_885525"
] | null | data/MD/9215/MD_1049604836801624713439215.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "Ag1C5H20O9P1", "data_id": "elytes", "homo_energy": [-3.5644466667178896, -3.3663749878465206], "homo_lumo_gap": [5.814338485984622, 5.614525278407694], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [78.999916254334, 77.999919985828, 156.999836240162],... |
PO_1000871889798288442461297 | 10008718897982884424612971822267347379575002233052118415509710397612042875911800817756093165441638870394174515216968267833861591429275604975088161412738393 | 2025-06-19T03:58:37 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -63,075.280119 | [
[
-0.3725596637833882,
-0.721643971232429,
-0.8921110546951962
],
[
-0.6443793329490904,
0.06681078915417915,
-0.37829790367208205
],
[
0.1696326061580232,
0.19925742465158705,
0.36271583463612334
],
[
-0.1468658459081825,
0.13482593454168446,
0.2077502418... | null | null | null | null | null | null | null | 4.429727 | 0.761558 | null | CO_6046583356185835763371686 | 6046583356185835763371686060108960868719035863687890108552647178770870475211228700730647603160379850448645393251292399404887296483717185476580282599336048 | 9335391562934815371734364123085304462441012098310355718222577195460284454738193424653946664050457431438348337298366233599421850887713977265505144174346842 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.865341,
-1.316951,
2.032971
],
[
0.942373,
-1.931901,
1.058811
],
[
1.194752,
-1.406018,
-0.36012
],
[
1.048104,
-2.435484,
-1.312913
],
[
0.323001,
-0.157922,
-0.666554
],
[
-0.923715,
-0.46732,
-1.313222
],
[
-... | [
false,
false,
false
] | C10H24N3O9P2S | C10H24N3O9P2S | A24B10C9D3E2F | [
"C",
"H",
"N",
"O",
"P",
"S"
] | [
0.20408163265306123,
0.4897959183673469,
0.061224489795918366,
0.1836734693877551,
0.04081632653061224,
0.02040816326530612
] | [
7,
6,
6,
8,
6,
8,
15,
8,
8,
15,
16,
8,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1,
1,
1
] | 49 | 6 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0027_898910"
] | null | data/MD/1630/MD_6738540711160014903421630.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "C10H24N3O9P2S1", "data_id": "elytes", "homo_energy": [-4.856252795452676], "homo_lumo_gap": [6.9590942846437285], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [111.999984819347, 111.999984819347, 223.999969638694], "lowdin_charges": [0.001845, -0.211... |
PO_1000828873536550639329090 | 10008288735365506393290903187497503678636058481542302517504770931499200509637804813140273527498108410902156524601643957271247708784163771005158151810592716 | 2025-06-19T03:58:42 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -66,779.240317 | [
[
-1.1379526040991905,
-0.694062254308504,
0.9744070337109358
],
[
3.138408207993885,
-0.17900268380118345,
-0.5025785606493204
],
[
-3.4583705533434395,
-0.9969004342521235,
-0.11972347912547865
],
[
-1.5524524657560443,
-0.2761420024370597,
0.53978201481... | null | null | null | null | null | null | null | 3.601176 | 1.073962 | null | CO_1300352966845526776638101 | 13003529668455267766381012212794716726136962630317865082370472689473843436595025798171414262552159479283235282419443541544688615956622604354485562676082335 | 1121279565359739723478360235825333331552129377107183909498163693075860825538820484766079220962341077992037585618062160544766569415077553484018210611133682 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.906681,
-3.082571,
-2.414897
],
[
2.878082,
-1.1486,
-2.279945
],
[
3.593721,
-0.728086,
-0.728078
],
[
0.729789,
-0.610251,
-2.253894
],
[
-1.167868,
-0.334093,
-2.337338
],
[
-2.045461,
-1.596092,
-1.684293
],
[
... | [
false,
false,
false
] | C26H47N11O2P2 | C26H47N11O2P2 | A47B26C11D2E2 | [
"C",
"H",
"N",
"O",
"P"
] | [
0.29545454545454547,
0.5340909090909091,
0.125,
0.022727272727272728,
0.022727272727272728
] | [
6,
15,
8,
15,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
1,
1,
1,
6,
6,
7,
1,
1,
1,
6,
6,
7,
1,
1,
1,
6,
6,
7,
1,
1,
1,
6,
6,
7,
1,
1,
1,
6,
6,
7,
1,
1,
1,
6,
6,
7,
1,
1,
... | 88 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0026_902295"
] | null | data/MD/7101/MD_6073466642741433441817101.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C26H47N11O2P2", "data_id": "elytes", "homo_energy": [-7.047041484274482], "homo_lumo_gap": [7.491648320526618], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [163.000046618097, 163.000046618097, 326.000093236193], "lowdin_charges": [-0.371285, 0.594894... |
PO_1000873205602940696082597 | 1000873205602940696082597624593659890524070414694791535854770743256232984229374230147715041169001947356804113560451316495503311308590743282505693579889535 | 2025-06-19T02:07:56 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -304,871.362771 | [
[
0.3770604316275496,
0.8746502290160199,
1.2271977612615375
],
[
-0.2732871006942633,
-0.019539511319242107,
0.03382019068127493
],
[
0.057417880113230686,
-0.039855547273617564,
-0.04748586212090562
],
[
0.0237270673527554,
-0.00460263495906765,
0.032142... | null | null | null | null | null | null | null | 1.553448 | 0.071144 | null | CO_8992087369916069691314071 | 8992087369916069691314071246511003063829907059297291778043723468696511420397662886764008469296974052574105267415019586257887647906449288789911760688673534 | 13396590405459292014791449991098950573214761500641440190221675406752713338031214525075338746606404124791356410907993974931153441960554587424534510378329463 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.057786,
-0.515767,
0.173423
],
[
0.287049,
-0.377965,
2.624797
],
[
1.937586,
-0.781634,
3.224279
],
[
3.257553,
-0.151339,
1.98424
],
[
2.78625,
0.083036,
0.597452
],
[
3.244708,
1.37602,
0.079123
],
[
4.742487,... | [
false,
false,
false
] | C64H78Br2CaGeN2OPSi | Br2C64CaGeH78N2OPSi | A78B64C2D2EFGHI | [
"Br",
"C",
"Ca",
"Ge",
"H",
"N",
"O",
"P",
"Si"
] | [
0.013245033112582781,
0.423841059602649,
0.006622516556291391,
0.006622516556291391,
0.5165562913907285,
0.013245033112582781,
0.006622516556291391,
0.006622516556291391,
0.006622516556291391
] | [
20,
6,
14,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
35,
6,
6,
35,
6,
8,
6,
7,
1,
1,
1,... | 151 | 9 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0002_453809"
] | null | data/MD/8147/MD_5870056388820826211198147.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br2C64Ca1Ge1H78N2O1P1Si1", "data_id": "metal_complexes", "homo_energy": [-7.210962873685271, -7.164322558039506], "homo_lumo_gap": [7.474178610698975, 5.385078871450229], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [317.999761613315, 316.999758027091... |
PO_1000832604294533351546629 | 10008326042945333515466292459464715701927107304772869259845126181942374706116031981299977691934930767808477653589401696909203290826147092071870601755970683 | 2025-06-19T02:29:37 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -22,877.437977 | [
[
-0.14609163526606822,
0.07223406888194378,
-0.10156953540398954
],
[
-0.10296482177242264,
0.09827862595433297,
-0.09427660073888212
],
[
0.03363111174058324,
0.27048732340738796,
0.07683706379548107
],
[
-0.05913712550433382,
0.07719331587628392,
-0.140... | null | null | null | null | null | null | null | 5.338687 | 0.537922 | null | CO_1049284640581673206510875 | 10492846405816732065108753725386274795756201307063684771901305615468287672428024998336397256612984706315004283363408055676572075005795616574664010804455289 | 13037807126864260425573964067173931846854761065816682278334583691316039097834531097412972514013904239941297009317897324160355764146728876564282590683568566 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.422565,
0.448711,
1.074519
],
[
-0.299389,
-1.007978,
0.658674
],
[
2.499556,
2.329683,
-1.417112
],
[
3.742799,
1.469223,
-1.572021
],
[
3.8375,
-2.068543,
-0.188276
],
[
4.197289,
-3.544715,
-0.227106
],
[
3.1... | [
false,
false,
false
] | H22O11 | H2O | A2B | [
"H",
"O"
] | [
0.6666666666666666,
0.3333333333333333
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33 | 2 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0036_521494"
] | null | data/MD/9182/MD_2764341441059039020289182.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "H22O11", "data_id": "ani2x", "homo_energy": [-10.631951113282696], "homo_lumo_gap": [10.366939424791383], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [54.999963533849, 54.999963533849, 109.999927067697], "lowdin_charges": [0.016588, 0.020061, -0.0102... |
PO_1000834536483786973879483 | 10008345364837869738794833510077173222929080629739042413518295478822504740816936953106544109283680142685738336336455612115515145740118128951580346762547884 | 2025-06-19T02:29:41 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -22,880.355302 | [
[
-0.05489141111294119,
-0.1495959977162174,
0.270691366169603
],
[
-0.033728659401853885,
-0.2664971252673679,
-0.23993752477100044
],
[
0.2014957243879015,
0.4048061849454932,
-0.1648889718909934
],
[
-0.12657027593650905,
-0.42576114008346777,
-0.230982... | null | null | null | null | null | null | null | 0.737197 | 0.301017 | null | CO_6812349974342680527518952 | 6812349974342680527518952686074712064458497606122410136195583621227900392774198175320681254757276646191479540101197537706294701090180528454783272134343753 | 5761678827325494405804765103726086286387034157095353337759055297996039232875686682929277209078618533258442030094723620551554398900142122757358684154380248 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.581548,
3.276002,
15.108768
],
[
4.65154,
3.861622,
15.883134
],
[
3.857416,
2.659138,
15.308908
],
[
4.664044,
-0.985456,
18.611245
],
[
4.280477,
-1.856538,
18.768682
],
[
4.988213,
-1.016169,
17.696974
],
[
0.... | [
false,
false,
false
] | H22O11 | H2O | A2B | [
"H",
"O"
] | [
0.6666666666666666,
0.3333333333333333
] | [
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1
] | 33 | 2 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0036_527508"
] | null | data/MD/3125/MD_7712838885967593065093125.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "H22O11", "data_id": "elytes", "homo_energy": [-10.217766606605803], "homo_lumo_gap": [9.51323661104891], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [55.000018406429, 55.000018406429, 110.000036812858], "lowdin_charges": [-0.074059, 0.004788, -0.0095... |
PO_1000801011188463593880124 | 10008010111884635938801240103343594153009827737813394267377622203143535686418482087791976666839823488206556006179253034366578750017777793299857074347624432 | 2025-06-19T04:01:38 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -17,717.904893 | [
[
0.9355487660064711,
0.5653135853438409,
2.035145598840805
],
[
-1.7337487794377315,
-0.3475767667081491,
4.525044150612757
],
[
-0.6840265180068573,
-0.2114881633090579,
1.768168859953684
],
[
1.3158326413316546,
-1.1395467396010626,
2.306012622791589
... | null | null | null | null | null | null | null | 4.999994 | 2.295947 | null | CO_2812984910348363588799704 | 2812984910348363588799704054689850605403652515978348109901594032361781035823584013083881208662170042354690478715626366905755150834485193602022055366337820 | 9663798500214624821615010727372553296572682623367110613480603439795472063465062883112804085423352971191152202812113292885255955332864351920206575427581990 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.101095,
-1.00119,
-0.474294
],
[
1.773799,
1.435874,
-1.302732
],
[
2.666994,
0.480386,
0.961969
],
[
-4.407183,
-0.186895,
-0.770458
],
[
1.595796,
0.42768,
-0.063773
],
[
0.329845,
0.95477,
0.583564
],
[
-3.287... | [
false,
false,
false
] | C5H13NS | C5H13NS | A13B5CD | [
"C",
"H",
"N",
"S"
] | [
0.25,
0.65,
0.05,
0.05
] | [
6,
6,
6,
6,
6,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0030_900685"
] | null | data/MD/2468/MD_7878345708314134747552468.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H13N1S1", "data_id": "reactivity", "homo_energy": [-8.789304897256644, -8.789304897256644], "homo_lumo_gap": [8.340371450626632, 8.34028981646856], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [32.999996591757, 32.999996592034, 65.999993183791], "lo... |
PO_1000896824315834765257644 | 10008968243158347652576448227108230256880363098567969875755269381819326231800348626820130781942895068913064660192108074575519849951349638850101072098796130 | 2025-06-19T02:29:43 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -22,878.542979 | [
[
0.05010201120620092,
0.07418476499702117,
-0.14960386529248224
],
[
0.011509338478258467,
0.18205571476847945,
0.150994420830743
],
[
0.005299763922613297,
-0.1163838215562203,
0.024531668436520146
],
[
0.04545494758116709,
-0.0594164501727693,
-0.012239... | null | null | null | null | null | null | null | 2.095883 | 0.350033 | null | CO_4804209598357282801737556 | 4804209598357282801737556839170071033882041661819004156296090020110505483106404384270942431005146885761361652660187078124455427942185954867107467513851406 | 7621519967487931988283368071563786094358537763139364499870138036184084860809279839009607195789797243417555024681854195302861937278840739837646423131426410 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.017755,
-0.69581,
0.046439
],
[
0.240775,
-0.28655,
0.793869
],
[
2.193253,
2.125051,
2.608546
],
[
0.717509,
1.823327,
2.811484
],
[
2.692602,
-3.472257,
0.198552
],
[
1.562045,
-2.464962,
0.067252
],
[
3.48939... | [
false,
false,
false
] | H22O11 | H2O | A2B | [
"H",
"O"
] | [
0.6666666666666666,
0.3333333333333333
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33 | 2 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0036_529304"
] | null | data/MD/7283/MD_1128106195420675291727283.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "H22O11", "data_id": "ani2x", "homo_energy": [-10.446396671982537], "homo_lumo_gap": [10.28391748603104], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [54.999974254804, 54.999974254804, 109.999948509608], "lowdin_charges": [0.024996, 0.040053, 0.033544... |
PO_1000891891060115022944130 | 10008918910601150229441307215047965741070162605773135366018698053164685884212257671792200981682481467655080313431166768526146030783207860680021889017891856 | 2025-06-19T02:29:48 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -6,185.828298 | [
[
0.00009518224618447967,
-0.007799544870082832,
-0.06440588192049156
],
[
0.26223989233294703,
0.6532242884431227,
-0.26855395652892006
],
[
0.004673957366122148,
-0.34095802676466497,
-0.0213405177970191
],
[
0.6277069618246123,
-0.6258126757171333,
0.96... | null | null | null | null | null | null | null | 1.312089 | 0.444351 | null | CO_4570433166438502060881723 | 457043316643850206088172339766212023136683324922185099832516117536626625474338511258247174414582530716776033992844731155358594567557833569120487507408416 | 4001494675176520578067971727462826815719733956615166922690593949574316470182683326090566723731106312737370710291629195537779323867735135579981993494944783 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.344478,
-0.489222,
-0.354038
],
[
0.160481,
0.095304,
0.260321
],
[
-0.253694,
1.269265,
0.021294
],
[
-2.71149,
-0.684968,
0.05011
],
[
-1.982469,
-1.175156,
0.842507
],
[
1.004453,
-1.299084,
-1.001311
],
[
2.0... | [
false,
false,
false
] | C3H6N2 | C3H6N2 | A6B3C2 | [
"C",
"H",
"N"
] | [
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] | [
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0025_542880"
] | null | data/MD/6210/MD_7478621869333796441806210.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H6N2", "data_id": "trans1x", "homo_energy": [-9.098861624669846, -9.09888883605587], "homo_lumo_gap": [8.579151362990455, 8.57923299714853], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.000001470882, 19.000001470833, 38.000002941715], "lowdin_ch... |
PO_1000890476936971580112707 | 10008904769369715801127075981130949577448302844810086948835512695254114700916426502583135807715375543322021413346937829198686740032517715055233017309355384 | 2025-06-19T02:30:07 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -9,709.120605 | [
[
-0.2583357233111694,
-0.3558291343010307,
0.035833313185800166
],
[
-0.41197138719594784,
-0.16931785168536234,
0.019813076716163464
],
[
0.6572607664435243,
0.6808006060500031,
-0.08010863854791163
],
[
0.0017950415179944982,
-0.01672816406727135,
0.153... | null | null | null | null | null | null | null | 0.949683 | 0.349782 | null | CO_6059587934134846397915559 | 6059587934134846397915559128071902327320500959278737700350920752332742977880360530012383980614674150868327879597531708041339666441923601799703240718247603 | 8254714308699305530308340788728781577277355075585580149560813821342839771075021211287632288900205269117747681320125011752457980585728868065637591404428338 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.642725,
-0.827526,
0.141467
],
[
-1.88414,
0.016036,
-0.007066
],
[
-0.907118,
1.05213,
-0.184282
],
[
-0.991296,
1.472723,
-1.192605
],
[
-1.090435,
1.8604,
0.530624
],
[
0.542,
0.575155,
-0.000596
],
[
1.45470... | [
false,
false,
false
] | C3H5N3O | C3H5N3O | A5B3C3D | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.4166666666666667,
0.25,
0.08333333333333333
] | [
7,
6,
6,
1,
1,
6,
8,
7,
1,
7,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0033_543363"
] | null | data/MD/0203/MD_1308971387860025657090203.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H5N3O1", "data_id": "geom_orca6", "homo_energy": [-9.862821287303955], "homo_lumo_gap": [10.55048022352574], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [25.999998470135, 25.999998470135, 51.999996940271], "lowdin_charges": [0.162846, -0.24757, -0.... |
PO_1000896589716740783435064 | 10008965897167407834350644641831564628466479052537380850201723057842418595081895022754299546135239744832329431237659542498850362169859025819934794381323305 | 2025-06-19T02:30:10 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -9,707.204313 | [
[
-0.30048382060188183,
-3.53645645346028,
1.8850438650947525
],
[
-3.726961790871,
0.6817823047328276,
-2.7601557614291106
],
[
4.668706556007405,
2.4918146408358783,
-4.689549308194987
],
[
-1.2346939159357864,
0.22678638253467714,
-0.07815994789345078
... | null | null | null | null | null | null | null | 7.070915 | 2.255577 | null | CO_2127108777269592124913853 | 2127108777269592124913853157283128937338983562616158172936301351758637253596047630151321439801706888852727765531958149401166435890918524532972768945077948 | 12236708774712510798404704400052899502564156043913049415422125389618131559298054100308716670877428246172348392716302972180419667589664641986926721379808264 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.110425,
0.961204,
0.330564
],
[
-1.108922,
-0.081982,
0.058242
],
[
0.860618,
0.054538,
-0.018404
],
[
2.084177,
-0.0212,
0.578304
],
[
-0.717462,
-0.684503,
-1.136556
],
[
-2.328533,
0.031971,
0.672374
],
[
0.6... | [
false,
false,
false
] | C3H5N3O | C3H5N3O | A5B3C3D | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.4166666666666667,
0.25,
0.08333333333333333
] | [
7,
6,
6,
7,
6,
8,
7,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0033_547386"
] | null | data/MD/8476/MD_3752717614451238546768476.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H5N3O1", "data_id": "rgd", "homo_energy": [-6.792070797226161, -6.792615024946649], "homo_lumo_gap": [7.436191515808958, 7.43681737768752], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [26.000001229866, 26.000001236044, 52.00000246591], "lowdin_char... |
PO_1000878525290305102609036 | 10008785252903051026090363161085129661223269711284195137982299263928267702123206301826669465873538884179091278675592512264386641571368009077887663625990671 | 2025-06-19T04:01:25 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -9,239.020286 | [
[
-3.3936583501692903,
0.9425591878349834,
-1.4037534231560862
],
[
0.5041087270997318,
-0.9556763915070271,
-2.2328195323584072
],
[
-0.15094454142566524,
0.48846556864806956,
0.925876532297087
],
[
-0.1214738348671715,
0.623667655610521,
0.32776461558919... | null | null | null | null | null | null | null | 4.268102 | 1.335513 | null | CO_2237256711518461320785778 | 2237256711518461320785778596688309419391839224980988189240607851229074283894589343025932643740757747392135419431313963625280795040471408312568079429522330 | 5387216499544970855929980807621783334257500995622242448598583739792945736052161643208013860470056629934156165050640017892367801585796891283297614036661394 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.149788,
-1.634819,
0.907539
],
[
1.46048,
-0.54486,
-0.799348
],
[
1.182899,
0.768425,
-0.424035
],
[
-0.027667,
1.086006,
0.023979
],
[
-1.075769,
0.21518,
0.265295
],
[
-0.940969,
-1.128275,
0.548323
],
[
1.556... | [
false,
false,
false
] | C4H4N2O | C4H4N2O | A4B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.36363636363636365,
0.36363636363636365,
0.18181818181818182,
0.09090909090909091
] | [
8,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0036_871052"
] | null | data/MD/7929/MD_1881009291557310811037929.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H4N2O1", "data_id": "trans1x", "homo_energy": [-9.484963980969592, -9.485018403741641], "homo_lumo_gap": [9.821405557774868, 9.821405557774868], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [24.999999546184, 24.999999545667, 49.999999091851], "lowdi... |
PO_1000845670728233222610509 | 10008456707282332226105098883307247105916115492446102762075299557080177416602820942629311045207295005049207688196554048947728795849347955235694472784267915 | 2025-06-19T04:23:17 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -59,078.007031 | [
[
1.1394342281182686,
0.5003628866225257,
0.6467384745430675
],
[
-0.2234688364542677,
-1.8664060911440092,
1.0941036705173932
],
[
0.37459489777676236,
-2.4673788231324147,
-1.061357943927974
],
[
-1.0171273043421643,
3.064137362456554,
1.8463257739451764... | null | null | null | null | null | null | null | 3.719194 | 0.782165 | null | CO_2230480767961879629659421 | 2230480767961879629659421064542229808097227961299679325717332420935701664725389130953848725419797725253465288971313008506550333346321337582916021925971275 | 54773021760907483868371899728722479561199037766820757659245155665483851293279873648996078409359699900600509848078760332008740756359494420894200758439836 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.654792,
-0.803881,
-2.571583
],
[
4.738363,
-0.983337,
-3.684741
],
[
4.175997,
-2.287519,
-3.63523
],
[
4.594921,
-3.199085,
-4.360999
],
[
3.002354,
-2.662138,
-2.593512
],
[
2.100573,
-1.407602,
-2.182933
],
[
... | [
false,
false,
false
] | C21H33IO14 | C21H33IO14 | A33B21C14D | [
"C",
"H",
"I",
"O"
] | [
0.30434782608695654,
0.4782608695652174,
0.014492753623188406,
0.2028985507246377
] | [
6,
8,
6,
8,
6,
6,
6,
53,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
6,
8,
8,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
6,
8,
8,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
6,
8,
8,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
6,
8,
8,
... | 69 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0018_989505"
] | null | data/MD/5700/MD_1005439776595099795915700.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21H33I1O14", "data_id": "elytes", "homo_energy": [-9.084575647007053], "homo_lumo_gap": [9.540148671827009], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [147.999977634334, 147.999977634334, 295.999955268667], "lowdin_charges": [-0.077594, -0.107211,... |
PO_1000857411414962784696981 | 10008574114149627846969816093960847598344275729185969905743738329862759810012890375797377280786532642754110933775053079484006104516351026173917169728812649 | 2025-06-19T04:23:16 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -111,623.954375 | [
[
0.2953123033145922,
0.39564205268103025,
-1.2520658328609637
],
[
0.6491244070339988,
-0.39011644303975557,
-1.0915738590827426
],
[
-0.5401616125120083,
0.15185430063663005,
0.35415940836053567
],
[
-0.4495690429256894,
0.19477542586191368,
0.1475758818... | null | null | null | null | null | null | null | 4.88269 | 1.183724 | null | CO_7318645449700264744467107 | 73186454497002647444671079175245530041111649814699356576002399644091528627313462175386424328165153643108566581653625520369908098006035228120700502503107 | 11916897202096218806367873300754376443702178383370729219680954375001763257155947746934102966174109921288023399650309297699851329126930956390155331421067199 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.76858,
6.94944,
-6.39869
],
[
-6.97496,
6.83484,
-5.48631
],
[
-8.03505,
7.36195,
-5.77205
],
[
-6.03641,
7.45195,
-7.32813
],
[
-4.90595,
7.51645,
-6.04871
],
[
-5.45155,
5.96473,
-6.7421
],
[
-6.7374,
6.01... | [
false,
false,
false
] | C62H92N7O12S | C62H92N7O12S | A92B62C12D7E | [
"C",
"H",
"N",
"O",
"S"
] | [
0.3563218390804598,
0.5287356321839081,
0.040229885057471264,
0.06896551724137931,
0.005747126436781609
] | [
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
8,
8,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6... | 174 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0039_989385"
] | null | data/MD/4436/MD_3618611427777891004634436.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "C62H92N7O12S1", "data_id": "biomolecules", "homo_energy": [-5.265756943733378], "homo_lumo_gap": [6.771662257707886], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [313.000077627736, 313.000077627736, 626.000155255472], "lowdin_charges": [-0.006625, -... |
PO_1000845662315383937869963 | 10008456623153839378699633198873951002801061806439269269157665437753949330072079247202988173411576783927875130342532919858340831611317356166491730917348170 | 2025-06-19T04:01:27 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -29,107.795623 | [
[
-1.437675223841932,
-0.7843492739721712,
-0.5919841546609896
],
[
0.04546044974234577,
0.3655586521931534,
0.1470506053952386
],
[
-0.04250136689162406,
0.151804266965351,
-0.025997403036867206
],
[
0.2510472109438317,
-0.06357371860876632,
-0.0060518116... | null | null | null | null | null | null | null | 1.741424 | 0.300052 | null | CO_1175459990819001845026620 | 11754599908190018450266202033753094738896650938998766521690378808420417618748736412163217418381889248445970126411885060491582008596904137197534772419185681 | 8949836765105432394679925753470202769941839717035085006825961494540345735668826121418885334980424779837349640799770227051246265655089071138067549064599450 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.028052,
0.05521,
0.504636
],
[
1.810711,
0.158677,
-0.663487
],
[
1.806821,
1.610032,
-1.106243
],
[
0.463545,
1.799013,
-1.804307
],
[
0.242857,
2.240296,
-2.867891
],
[
-0.581711,
1.134875,
-0.974159
],
[
-1.8... | [
false,
false,
false
] | C12H10N3O5W | C12H10N3O5W | A12B10C5D3E | [
"C",
"H",
"N",
"O",
"W"
] | [
0.3870967741935484,
0.3225806451612903,
0.0967741935483871,
0.16129032258064516,
0.03225806451612903
] | [
74,
7,
6,
6,
8,
7,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
8,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1
] | 31 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0027_903180"
] | null | data/MD/5636/MD_8519658535728636680995636.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 3, "composition": "C12H10N3O5W1", "data_id": "metal_complexes", "homo_energy": [-20.090465627036604, -20.090465627036604], "homo_lumo_gap": [5.964817450699374, 5.9647902393133485], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [76.999997903779, 76.999997903859, 153.99999... |
PO_1000824493839795592126991 | 10008244938397955921269914991839611978401899345779211922293336918161824225463612286738779251794561909247690942348923984533755552852819758893649473028912049 | 2025-06-19T04:23:34 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -7,796.067349 | [
[
3.5736406757706143,
2.027869530613703,
-2.3622119541809763
],
[
1.4525670544713352,
-2.1797189975760265,
1.436424999124761
],
[
-8.070145527726089,
-7.96857933475646,
-0.6002399161102993
],
[
1.749077183416733,
10.037536382527133,
0.4127046658726581
],... | null | null | null | null | null | null | null | 11.357191 | 3.938992 | null | CO_4694917731950493727384711 | 4694917731950493727384711399310290400566351206290618684917502065755969813682893961798217032249340573135385307695998253579982389983715314220006210542323965 | 10130632785429189710965013711478100403050872215390029749621054220643779893577818587844324358028865532143568801811178998391274132660331933189325878563814346 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.852643,
0.418276,
0.085283
],
[
0.132937,
-1.395906,
-0.049517
],
[
-1.231701,
-0.802565,
0.054673
],
[
-0.696094,
0.423814,
-0.015515
],
[
2.073016,
1.313296,
0.845748
],
[
2.453777,
0.804241,
-1.041572
],
[
2.4... | [
false,
false,
false
] | C4H7NO | C4H7NO | A7B4CD | [
"C",
"H",
"N",
"O"
] | [
0.3076923076923077,
0.5384615384615384,
0.07692307692307693,
0.07692307692307693
] | [
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
7,
8
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0021_933863"
] | null | data/MD/4801/MD_7328719801546474395434801.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H7N1O1", "data_id": "ani2x", "homo_energy": [-9.280742528856717], "homo_lumo_gap": [10.052348590963673], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [22.999995678106, 22.999995678106, 45.999991356212], "lowdin_charges": [-0.064029, -0.152773, -0.11... |
PO_1000811532660915035317097 | 10008115326609150353170978257207815832811016073726836474060551826029124208561499389658045754425628639747166562339703549946935458903727369950128483248988668 | 2025-06-19T04:01:36 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -6,748.91563 | [
[
-2.4617772630980475,
3.4574283982302076,
-1.470367471481577
],
[
1.9314973777967497,
-0.4724523255795572,
-0.740408243468215
],
[
0.7304160102353269,
-1.8204868537190821,
-1.5517236093771039
],
[
-1.2519022078434816,
0.8127491159835057,
0.358279087265489... | null | null | null | null | null | null | null | 4.491786 | 2.036418 | null | CO_1290186322296607205632658 | 12901863222966072056326582600532861585139150413226321090832265145659570182383256078100803856760456576873158909863237320964462871846757885027193339166992168 | 13217315005616763461657218008248507796011967669788919532533625219547330225325606676307241651447886773478037564923442985732856510750035756983112453316637365 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.248103,
-1.12736,
0.000772
],
[
0.854794,
-0.478525,
-0.43581
],
[
-1.342853,
0.972521,
0.186748
],
[
0.052662,
-1.372903,
0.458417
],
[
0.040272,
0.167062,
0.573198
],
[
-2.107628,
-0.168048,
-0.382142
],
[
1.9... | [
false,
false,
false
] | C5H5N | C5H5N | A5B5C | [
"C",
"H",
"N"
] | [
0.45454545454545453,
0.45454545454545453,
0.09090909090909091
] | [
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0037_925874"
] | null | data/MD/0507/MD_2454775543982340860910507.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H5N1", "data_id": "reactivity", "homo_energy": [-7.872172342691371, -7.8858596698616275], "homo_lumo_gap": [7.693502382055375, 7.716414369087893], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [21.000000586282, 21.000000587291, 42.000001173573], "low... |
PO_1000851888221265930502889 | 10008518882212659305028899707298785253309820830596513871137691796951567303041746428502282846325300573933219388373012126409256860007237788758287212248557649 | 2025-06-19T04:23:14 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -37,042.311345 | [
[
0.7094417718221934,
-0.4618885874930256,
0.044890744661050336
],
[
-0.38215980375471137,
1.1197362854103208,
0.019359688350626698
],
[
0.6391540796016913,
-1.4902358783419298,
0.9178891940379897
],
[
-0.8494575299070516,
1.7953147748590172,
-0.3982025116... | null | null | null | null | null | null | null | 2.117806 | 0.628515 | null | CO_3726066225579958749295407 | 3726066225579958749295407900122350817560394890315755169256687642214460386156394558240133054902521586037783236719924619762418984792656634959822366656602010 | 2337300517753863692569711729085768903331641900041191471821741087429002045988984624526173215567072205074600675751834008781599272894528472222868962880070486 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.550477,
0.339953,
-0.793038
],
[
2.761434,
1.354855,
0.028495
],
[
1.283501,
1.192213,
-0.228033
],
[
0.401118,
2.017791,
-0.750449
],
[
0.547352,
3.406475,
-1.183698
],
[
0.832538,
-0.17406,
0.234487
],
[
-0.294... | [
false,
false,
false
] | C6H41NO14 | C6H41NO14 | A41B14C6D | [
"C",
"H",
"N",
"O"
] | [
0.0967741935483871,
0.6612903225806451,
0.016129032258064516,
0.22580645161290322
] | [
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8
] | 62 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0000_931831"
] | null | data/MD/5673/MD_1100073140271119514615673.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C6H41N1O14", "data_id": "biomolecules", "homo_energy": [-8.936219170402204], "homo_lumo_gap": [9.14063110221725], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [98.000165631334, 98.000165631334, 196.000331262669], "lowdin_charges": [-0.083315, -0.19475... |
PO_1000848407778882996741101 | 10008484077788829967411012194541356964399470144332812282291836814912615129639725810595587475798655485305986012857957979874200694306777697302473034004350412 | 2025-06-19T04:01:31 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -9,438.717134 | [
[
0.3556688002958426,
-0.02053704799873034,
0.04414605028544599
],
[
-0.1108193368322252,
0.01684952014560488,
0.10160121139731729
],
[
-0.0484139790098217,
-0.027683789727099523,
0.23024004282667512
],
[
0.14646033148710697,
-0.08205871759818392,
-0.10418... | null | null | null | null | null | null | null | 0.378064 | 0.210314 | null | CO_4481674249186765483172874 | 4481674249186765483172874213412665352105703335037850450874557528297469618684215646852201280774613928653851729144950016806557775405933829417492077875715678 | 3748132167242994517601681140996821622252756907238935570764367575774418596661522337646089752595935415181670586679303208384420597840303285408752956009550402 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.440307,
0.89509,
0.079068
],
[
1.09265,
1.239793,
-0.190259
],
[
0.005517,
-1.373831,
0.439913
],
[
-0.660173,
-1.064669,
1.506564
],
[
-1.444388,
-1.051479,
0.220995
],
[
-1.882215,
0.242594,
-0.45732
],
[
-1.44... | [
false,
false,
false
] | C5H10O2 | C5H10O2 | A10B5C2 | [
"C",
"H",
"O"
] | [
0.29411764705882354,
0.5882352941176471,
0.11764705882352941
] | [
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0025_890367"
] | null | data/MD/7269/MD_3054328652000320211267269.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H10O2", "data_id": "trans1x", "homo_energy": [-9.469290222619557, -9.469290222619557], "homo_lumo_gap": [10.385116630655663, 10.385116630655663], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [28.000009913625, 28.000009913652, 56.000019827277], "lowd... |
PO_1000877795392284491549073 | 10008777953922844915490734042999366068080394218383139767918780022707305249971272930073085472338499710789493576209226814195539228017526747852634935871422091 | 2025-06-19T04:01:34 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -22,474.781391 | [
[
0.033529090359475724,
-0.22651631383831797,
-0.015259446987033042
],
[
-0.0264198867400826,
0.24344137300047872,
-0.007829318246928221
],
[
0.15849422647175543,
0.32586590718394437,
-0.016556774317658778
],
[
-0.22282045561032385,
-0.13853485397471954,
0... | null | null | null | null | null | null | null | 0.537755 | 0.181674 | null | CO_9297953775238138723469683 | 9297953775238138723469683658945826077037363900456643130673688624304018669151181673966375154274233368847234726278484891282078663835632443055221573938885839 | 6394070397602213600406796105014256877666249280299032538612923951399923815794781411908233656014155667311062424260058117827059346870031535369904528857395157 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.864522,
-1.695028,
0.698628
],
[
-1.256322,
-0.580948,
0.406148
],
[
-0.428706,
0.484431,
0.335476
],
[
-0.765945,
1.384836,
0.040021
],
[
0.987606,
0.357985,
0.573763
],
[
1.322675,
1.18438,
1.207428
],
[
1.140... | [
false,
false,
false
] | C14H13FN2O | C14FH13N2O | A14B13C2DE | [
"C",
"F",
"H",
"N",
"O"
] | [
0.45161290322580644,
0.03225806451612903,
0.41935483870967744,
0.06451612903225806,
0.03225806451612903
] | [
8,
6,
7,
1,
6,
1,
1,
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
9
] | 31 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0014_931144"
] | null | data/MD/8843/MD_8648675334810048520078843.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C14F1H13N2O1", "data_id": "geom_orca6", "homo_energy": [-9.621075333863477], "homo_lumo_gap": [10.181330560719175], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [63.99999768901, 63.99999768901, 127.99999537802], "lowdin_charges": [0.064104, -0.437612,... |
PO_1000801980651162289664671 | 10008019806511622896646710213490409831311445379428539991396371597500095084234023271567159567018752151298825639692514250953098705302613994126514952649813245 | 2025-06-19T16:08:13 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -7,302.395148 | [
[
-0.3307897243740591,
0.12189379888909947,
-0.028584961452860193
],
[
0.1425962716776599,
-0.37788806979737094,
0.08861323137987204
],
[
0.2528106278905656,
-0.4481679972857422,
-0.5961424001162614
],
[
1.0044987645736814,
0.17394054125059527,
0.331759390... | null | null | null | null | null | null | null | 1.189335 | 0.499105 | null | CO_2062479357281396309867916 | 2062479357281396309867916311346375697884575278688860227124007800025628042227682474179955172981805432323061897248910557598538629988990865890980651870746094 | 8003191938779474853295698745671288502128502802650970938201619268868639045938719289778357625955125156360136348552615890854223709056858412164482193081261251 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.345704,
0.606846,
-0.854363
],
[
-0.965609,
-0.182481,
0.256332
],
[
0.475549,
-0.608291,
0.053966
],
[
1.442462,
0.515415,
-0.022005
],
[
2.601096,
0.351163,
0.271127
],
[
-2.228845,
0.958443,
-0.689979
],
[
-1... | [
false,
false,
false
] | C3H6O2 | C3H6O2 | A6B3C2 | [
"C",
"H",
"O"
] | [
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] | [
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0042_1165029"
] | null | data/MD/7035/MD_1308905026718780088547035.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H6O2", "data_id": "trans1x", "homo_energy": [-9.602870916613176, -9.602816493841127], "homo_lumo_gap": [10.318992962616448, 10.3189385398444], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.999999818209, 19.999999817773, 39.999999635983], "lowdin_... |
PO_1000857952801551961943318 | 10008579528015519619433183967166695730915286568404192248275318225908479345596048508715116671952022142763444148028980007024837596615274190339043032003430765 | 2025-06-19T16:08:14 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -7,303.404049 | [
[
-0.2714171886465851,
1.2402287815491373,
0.8605588857050142
],
[
0.1616916506034415,
0.09189874151248413,
-0.63841056793363
],
[
-3.0623521425533737,
1.5872605771902615,
0.6341982264637792
],
[
0.7239515879151813,
-3.577932258645852,
-2.7610598642126956
... | null | null | null | null | null | null | null | 4.577025 | 1.548612 | null | CO_1324368404280912493052719 | 13243684042809124930527196905565352560274031101961988032889283317050881284130579623786824109305265484318999079027168388899308805446665276735437007294880530 | 13396988548744737557671536409423415513085531576205844781685689107138376059624111292150566146567135425558823738191351452515610196433844629962968773804644480 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.36803,
-0.012261,
0.335794
],
[
1.571922,
-0.184446,
-0.563742
],
[
-2.520417,
0.20058,
0.245692
],
[
-2.509205,
1.119337,
1.035595
],
[
-2.85935,
-0.621481,
-0.548871
],
[
-0.417919,
0.75921,
0.017601
],
[
0.699... | [
false,
false,
false
] | C3H6O2 | C3H6O2 | A6B3C2 | [
"C",
"H",
"O"
] | [
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0042_1165905"
] | null | data/MD/6810/MD_3322186695910086971136810.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H6O2", "data_id": "rgd", "homo_energy": [-11.851728703210982, -11.851728703210982], "homo_lumo_gap": [12.392908748463599, 12.392908748463599], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.999995705966, 19.999995705805, 39.999991411771], "lowdin_... |
PO_1000899281680423680767761 | 10008992816804236807677611748625915720224922132682310752566532414318085182699937287566119585695845201261313042854743241378048764347191467348925146337993402 | 2025-06-19T04:23:12 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -44,200.675451 | [
[
-1.5149506093372922,
1.3413396835367468,
0.18826539216825883
],
[
-1.451000686885692,
-2.499065203717703,
-1.4031375410585434
],
[
-0.7172647137328023,
-0.2481012407202181,
-1.2940208917118183
],
[
2.7107717051236273,
-1.6470697376894006,
0.2004989590394... | null | null | null | null | null | null | null | 3.671139 | 1.61284 | null | CO_9665234225923430504178984 | 9665234225923430504178984930814111899591241836035296431422213595460804391381536210100869033858559573852798944953929550428180568868751563363290596701131527 | 11937557951548019546189941508508627250150013650500322052574541588031000018379740145884053535975521116271312788623932695206717903116104596022849484493757885 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.550985,
-3.203334,
1.968951
],
[
-1.175581,
-5.296797,
0.788013
],
[
-0.541741,
-0.758556,
1.742522
],
[
-4.759632,
-4.333378,
1.24966
],
[
-3.64865,
-5.148793,
0.929801
],
[
-1.44505,
-6.311429,
-0.286766
],
[
... | [
false,
false,
false
] | C21H26N2O4S | C21H26N2O4S | A26B21C4D2E | [
"C",
"H",
"N",
"O",
"S"
] | [
0.3888888888888889,
0.48148148148148145,
0.037037037037037035,
0.07407407407407407,
0.018518518518518517
] | [
6,
8,
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
7,
16,
6,
6,
6,
8,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0001_945205"
] | null | data/MD/5550/MD_3369006719373550449425550.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21H26N2O4S1", "data_id": "orbnet_denali", "homo_energy": [-7.791953176691536], "homo_lumo_gap": [8.520538037493969], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [106.999999648308, 106.999999648308, 213.999999296615], "lowdin_charges": [-0.126819, -0... |
PO_1000882488883015444709322 | 10008824888830154447093226638006532228379795522067137230192823802734824143646295900654068263604658605087829028630382965740144387608215345432056194749554216 | 2025-06-19T04:23:12 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -44,204.484318 | [
[
0.0062178535084467385,
-0.0558955812390841,
0.05707242666651684
],
[
-0.04368571994085201,
0.08029190679502211,
-0.00936128446968782
],
[
0.037909170612175774,
-0.05925081969467088,
-0.05792032513077177
],
[
0.1317536717212966,
-0.00917205126279485,
0.10... | null | null | null | null | null | null | null | 1.123524 | 0.247652 | null | CO_1294662605185685320917205 | 12946626051856853209172058488892503567851225313409157248695192583048193911238710549441491692054689498567345497687731316183101397987179787102083607765900909 | 172036494943574243169316797232621571027819916670330814883001953901963177155002068732659609714918879391477478432531839563503340436835755249848321056568640 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.861152,
-4.140684,
-1.579892
],
[
-4.284626,
-3.052372,
-0.727624
],
[
-5.104088,
-2.258697,
0.065894
],
[
-4.571184,
-1.264928,
0.867048
],
[
-3.20015,
-1.043056,
0.900485
],
[
-2.376942,
-1.834628,
0.107417
],
[
... | [
false,
false,
false
] | C21H26N2O4S | C21H26N2O4S | A26B21C4D2E | [
"C",
"H",
"N",
"O",
"S"
] | [
0.3888888888888889,
0.48148148148148145,
0.037037037037037035,
0.07407407407407407,
0.018518518518518517
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
6,
1,
1,
6,
1,
6,
1,
8,
1,
1,
1,
1,
1,
16,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0001_945448"
] | null | data/MD/7637/MD_1323356598711620929807637.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21H26N2O4S1", "data_id": "geom_orca6", "homo_energy": [-8.628050223676244], "homo_lumo_gap": [9.161039641735526], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [107.000027612109, 107.000027612109, 214.000055224218], "lowdin_charges": [-0.050961, -0.28... |
PO_1000837438164038450013167 | 1000837438164038450013167776305885348188783944816784285197646552599766545452962636972802511821780027159295206243890496192177769860023392115365267248872291 | 2025-06-19T02:05:25 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -75,769.632525 | [
[
0.039127205115347986,
-0.23943986200569878,
0.3128838921262816
],
[
-0.2806282692583016,
0.11375548544102455,
0.040850615693885456
],
[
0.23428022321590708,
-0.10759887561448259,
0.02779378152860606
],
[
-0.04951132592153257,
0.06780416064623307,
-0.1807... | null | null | null | null | null | null | null | 0.543881 | 0.124738 | null | CO_4344287939940447282132371 | 4344287939940447282132371965347760863638111434835550338711706588483464031594113267511986339626247719599735879509941294183840153022273024942566120452976946 | 1422407552814486708004818792793028223665946544354506038016271882504014587326573592050371875049479247274720888049393333495190883218748170633488251669247546 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.089829,
-0.204732,
-0.35804
],
[
-7.660597,
1.135895,
1.523461
],
[
-5.764074,
0.428039,
1.304229
],
[
-5.163309,
-0.291251,
2.351367
],
[
-3.891456,
-0.772513,
2.198396
],
[
-2.96778,
-1.797253,
3.717132
],
[
-... | [
false,
false,
false
] | C22H19I2N5O2PtS2 | C22H19I2N5O2PtS2 | A22B19C5D2E2F2G | [
"C",
"H",
"I",
"N",
"O",
"Pt",
"S"
] | [
0.41509433962264153,
0.3584905660377358,
0.03773584905660377,
0.09433962264150944,
0.03773584905660377,
0.018867924528301886,
0.03773584905660377
] | [
78,
53,
6,
6,
6,
53,
6,
8,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
7,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
16,
6,
7,
6,
6,
6,
7,
1,
1,
1,
1
] | 53 | 7 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0026_468187"
] | null | data/MD/1716/MD_1233112096957604244771716.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 2, "composition": "C22H19I2N5O2Pt1S2", "data_id": "metal_complexes", "homo_energy": [-12.917027254678935, -13.796880210390825], "homo_lumo_gap": [7.391020615008508, 5.876951885226691], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [151.999979305962, 147.999983849234, 299... |
PO_1000891288042887815985704 | 10008912880428878159857046615794861221405948354486112542364506860344237590087142131422842540608870187990862886190426439771608284032438409525811685530772539 | 2025-06-19T02:05:25 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -101,519.93703 | [
[
-0.11415302944170105,
0.5270307305701186,
-0.22332212929685855
],
[
0.07577344975978156,
-0.13586008373294112,
0.12840943758806717
],
[
-0.3006304249151568,
0.15126351250782752,
0.015451508407615985
],
[
-0.007001217278503121,
0.3426815916094037,
-0.0745... | null | null | null | null | null | null | null | 1.107951 | 0.200615 | null | CO_5414988464312278131742975 | 5414988464312278131742975060247075518150896478350633860057352934841198180753726988291228035088444854718783380280632019903711633234464189291864453209541114 | 4634532083720500086090766570062535338074915692082511890973231593588497649291260716875905627737769344608332427113782458062634353260805524561202815829532981 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.233003,
-3.218644,
-1.424642
],
[
4.382937,
-2.289494,
-0.371532
],
[
3.240468,
-2.20865,
0.455425
],
[
1.993999,
-1.610231,
-0.209324
],
[
1.712666,
-0.14608,
0.175596
],
[
2.908553,
0.779645,
0.019471
],
[
3.50... | [
false,
false,
false
] | C54H78F2N8O4SSi | C54F2H78N8O4SSi | A78B54C8D4E2FG | [
"C",
"F",
"H",
"N",
"O",
"S",
"Si"
] | [
0.36486486486486486,
0.013513513513513514,
0.527027027027027,
0.05405405405405406,
0.02702702702702703,
0.006756756756756757,
0.006756756756756757
] | [
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
16,
8,
8,
6,
9,
9,
6,
6,
14,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
... | 148 | 7 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0026_468423"
] | null | data/MD/9894/MD_7550714857761483107059894.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C54F2H78N8O4S1Si1", "data_id": "elytes", "homo_energy": [-8.246002363894128], "homo_lumo_gap": [8.398467759788659], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [268.999958085973, 268.999958085973, 537.999916171947], "lowdin_charges": [-0.091176, -0.1... |
PO_1000895583614523824109782 | 10008955836145238241097828188931329456982507245148831764289127184410175563639094124267749608368130750031950012171305682154433667543461060652635585232740438 | 2025-06-19T02:05:27 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -22,822.681372 | [
[
-0.04541319286268962,
-0.015255436065799982,
0.3558095939155363
],
[
-0.16160078781089265,
0.10894443684403919,
-0.2533822870104105
],
[
0.0005692422826916208,
0.21576992456948096,
-0.34297037793818386
],
[
1.0216167079094984,
0.08576856262842665,
0.2946... | null | null | null | null | null | null | null | 2.584568 | 0.567969 | null | CO_8979307863124131251186315 | 8979307863124131251186315441084887538815053313715043227408715936389706180877081779440095854014350020303624401397151865375226834482661136878956350486469832 | 4927391469586526463913676043685855045101890663957050304310770104597920040821795993841445727076661359694259493238613099659000013295934085081494908688650894 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.555154,
-0.719537,
1.10836
],
[
-1.386072,
0.085259,
-1.041272
],
[
-1.795389,
1.415568,
-0.49889
],
[
-1.043483,
0.443015,
0.37106
],
[
-1.600439,
-0.186275,
1.605944
],
[
2.125943,
-0.303895,
-1.224894
],
[
1.8... | [
false,
false,
false
] | C6H12NO2S | C6H12NO2S | A12B6C2DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.2727272727272727,
0.5454545454545454,
0.045454545454545456,
0.09090909090909091,
0.045454545454545456
] | [
6,
6,
6,
6,
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0026_469475"
] | null | data/MD/3401/MD_3430993681777024050973401.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C6H12N1O2S1", "data_id": "reactivity", "homo_energy": [-14.375720813901168, -14.348591062034872], "homo_lumo_gap": [8.402195719673996, 8.490224553462824], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [42.99999584179, 42.99998823212, 85.999984073911], ... |
PO_1000876387956096059387634 | 10008763879560960593876340851127784409415500165314924142810267911087917208350408414980917234427242766855262856643003826702614032952725191310007125712804986 | 2025-06-19T02:05:13 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -92,038.665108 | [
[
0.5327054127838886,
-0.09491459432527372,
0.5477551091592596
],
[
-1.287773830469264,
-0.9887121899769037,
-1.5800559856364156
],
[
1.5517087483997145,
0.6650368628510138,
3.845170375899993
],
[
-2.0800103753579746,
-1.2030180254521845,
-1.83797169350359... | null | null | null | null | null | null | null | 5.012063 | 1.339251 | null | CO_7439479746877168533120411 | 7439479746877168533120411168546423431915276070502734374499370837353290335637210412527259761702355859338414055557596055064510239587619091724122850614242524 | 138306484138432576536978788224775487767588647766089874426004762344526214183024715500427924477131094029737678278701509826347992659912251462016291904295569 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.175274,
-5.346477,
0.19922
],
[
-0.330433,
-4.425476,
-0.819332
],
[
-0.634816,
-4.488664,
-2.035879
],
[
0.705808,
-3.644047,
-0.261658
],
[
1.339732,
-2.79346,
-1.261617
],
[
0.445078,
-1.546573,
-1.733397
],
[
... | [
false,
false,
false
] | C33H43F5NO16P | C33F5H43NO16P | A43B33C16D5EF | [
"C",
"F",
"H",
"N",
"O",
"P"
] | [
0.3333333333333333,
0.050505050505050504,
0.43434343434343436,
0.010101010101010102,
0.16161616161616163,
0.010101010101010102
] | [
6,
6,
8,
8,
6,
6,
6,
6,
6,
15,
7,
8,
6,
8,
6,
6,
9,
9,
6,
6,
6,
6,
6,
6,
9,
9,
9,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
6,
8,
8,
1,
1,
1,
1,
1,
1,
6,
6,
6,
... | 99 | 6 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0001_460772"
] | null | data/MD/3470/MD_1001802157345285409003470.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C33F5H43N1O16P1", "data_id": "elytes", "homo_energy": [-8.377950374726284], "homo_lumo_gap": [8.237866159472842], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [217.999996223678, 217.999996223678, 435.999992447356], "lowdin_charges": [-0.002427, -0.408... |
PO_1000823988417576749297508 | 10008239884175767492975087593100709907863849887836702414226025760852783643112506830933565837166749156908234351776840826000821991197640673429845610095389783 | 2025-06-19T02:05:16 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -107,760.731191 | [
[
-0.015631434220365576,
-1.6940704326073077,
-1.1957866430013844
],
[
0.06261901651116444,
-0.031573920524561476,
1.9507496454492244
],
[
1.948703355711426,
0.9038280354803662,
-0.5068984770835245
],
[
-1.8621778088333603,
0.9951215906852626,
0.1245639925... | null | null | null | null | null | null | null | 3.112364 | 1.074126 | null | CO_9548314628100981110938856 | 9548314628100981110938856070682877246879160124823401631735842476255560150601552873269439629534906267457273937515256582171704462033007460928666155522597860 | 8146657875255820134726831585050199505335505934903441143036512035323324988979716935200339649645592675383942624905818940836731568583857996663139530777687044 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
16.86711,
-5.26708,
20.89408
],
[
16.94344,
-5.41493,
21.83954
],
[
17.5942,
-4.72384,
20.58128
],
[
16.08548,
-4.76516,
20.65172
],
[
16.43276,
-7.74332,
18.26503
],
[
17.16655,
-6.08812,
18.45411
],
[
18.111,
... | [
false,
false,
false
] | C15H45AsF6O7 | AsC15F6H45O7 | A45B15C7D6E | [
"As",
"C",
"F",
"H",
"O"
] | [
0.013513513513513514,
0.20270270270270271,
0.08108108108108109,
0.6081081081081081,
0.0945945945945946
] | [
8,
1,
1,
1,
33,
9,
9,
9,
9,
9,
9,
6,
6,
8,
1,
1,
1,
1,
1,
1,
6,
6,
8,
1,
1,
1,
1,
1,
1,
6,
6,
8,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
... | 74 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0007_431527"
] | null | data/MD/4770/MD_9890023358758732619774770.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "As1C15F6H45O7", "data_id": "elytes", "homo_energy": [-0.849811585540989, -7.130471593825193], "homo_lumo_gap": [3.2970403762564326, 9.705185728064796], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [139.999148758961, 138.999979298632, 278.999128057593... |
PO_1000803180271533982895668 | 10008031802715339828956685857281393345372340409899938532753567733384464373790936334670134251514235444774576384607283348564213540039356873518035844821161763 | 2025-06-19T04:13:41 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -91,166.919246 | [
[
-0.12548280206167955,
0.05958429179975263,
0.056738028964227444
],
[
1.3507058016807412,
0.9524280081068542,
3.077820311710727
],
[
-0.05241631275767508,
-1.7753739657282008,
-1.9359388559975557
],
[
0.33674856493057115,
-0.3350592471825146,
0.3497188557... | null | null | null | null | null | null | null | 4.534401 | 1.335857 | null | CO_8046486858419195498601108 | 8046486858419195498601108570922557505011174874817109901900518962046926445301922790834762959770522163646645263766418032639878394780981662083181036105293591 | 12835228523793549556076511534062342806752442072596978998429299183680265659571295153927890703227225799086139921294144091447014157894676383071282317005676210 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.79783,
9.03934,
-0.61055
],
[
4.99353,
8.24842,
-0.16439
],
[
5.52951,
8.70831,
0.88242
],
[
3.54974,
9.767,
0.16215
],
[
4.05851,
9.69986,
-1.43751
],
[
2.94004,
8.36824,
-0.6544
],
[
5.39481,
7.08408,
-... | [
false,
false,
false
] | C51H64N14O8 | C51H64N14O8 | A64B51C14D8 | [
"C",
"H",
"N",
"O"
] | [
0.3722627737226277,
0.46715328467153283,
0.10218978102189781,
0.058394160583941604
] | [
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
7,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6... | 137 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0008_945457"
] | null | data/MD/3156/MD_4557517951355777093243156.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C51H64N14O8", "data_id": "biomolecules", "homo_energy": [-8.016501534164615], "homo_lumo_gap": [7.842920102715175], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [265.999982092045, 265.999982092045, 531.99996418409], "lowdin_charges": [-0.006252, -0.47... |
PO_1000807265804063065315804 | 10008072658040630653158043333655018724941069901167395470936706473349082944461909672818489631468856615056134438166537897590533248278132444689500635286026665 | 2025-06-19T04:11:11 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -27,492.061632 | [
[
-0.09895467187037152,
0.16735805386440994,
0.3149852548979341
],
[
-0.030467626173176873,
0.15425586543595673,
-0.07639488544057002
],
[
0.4493178461279525,
-0.8225813751656751,
-0.9641795959431759
],
[
0.023212898103917683,
-0.09926335853911568,
-0.1466... | null | null | null | null | null | null | null | 1.344682 | 0.271715 | null | CO_7053299477462296023404485 | 7053299477462296023404485397754085980540359843311397691474238741137847905999497387752299997193902270962431756698053914325700764148045965967789308299744157 | 5944551218213416896300837375952539269893480135176199604747397891526718261895854172580831345973658578862652484365567227050937292584747668632936974960229554 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.152301,
2.101354,
-0.17394
],
[
2.279453,
1.351575,
-0.155672
],
[
0.120323,
1.959207,
0.720225
],
[
1.007676,
2.89433,
-0.897351
],
[
3.06999,
1.550291,
-0.86447
],
[
2.456581,
0.609335,
0.610362
],
[
0.228705,
... | [
false,
false,
false
] | C4H12NS2 | C4H12NS2 | A12B4C2D | [
"C",
"H",
"N",
"S"
] | [
0.21052631578947367,
0.631578947368421,
0.05263157894736842,
0.10526315789473684
] | [
6,
6,
7,
1,
1,
1,
1,
1,
1,
6,
16,
16,
6,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0036_910153"
] | null | data/MD/6249/MD_1302892969274709229826249.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C4H12N1S2", "data_id": "biomolecules", "homo_energy": [-12.902251472067704], "homo_lumo_gap": [4.627323404829674], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [37.000004033438, 37.000004033438, 74.000008066876], "lowdin_charges": [-0.254535, 0.062848... |
PO_1000829702104835082097429 | 1000829702104835082097429363561828966915109351408629541696452629367461890162750988405490388065432311983961061391158173467164823033982646624473372934209345 | 2025-06-19T04:13:57 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -9,561.651695 | [
[
-0.670957136857208,
-0.8824753820755138,
-1.9849648604498884
],
[
1.9099351794685036,
-1.3331386351668215,
0.7688852185801852
],
[
-1.2062234714263367,
1.5648850874489124,
1.5443447484378883
],
[
-0.24022754522939077,
0.9221991860132455,
-4.0753900041660... | null | null | null | null | null | null | null | 4.185327 | 1.949976 | null | CO_6875244756118377758645461 | 6875244756118377758645461630602432238503325759546291944157220580863909288863441150844615288701890563457267678829256037819509712999476691932900119368175255 | 12570812907553436212001481265311902942644780828726328658416695027815683799156033624545673566420109268314017190945049377905263487503837665217357479731272047 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.26438,
-1.113993,
-0.43229
],
[
2.256987,
-0.244816,
-0.484107
],
[
-1.96305,
-1.31865,
-0.156095
],
[
-1.491948,
0.045583,
-0.504906
],
[
-0.778089,
0.864796,
0.229842
],
[
-0.270264,
2.088428,
-0.277561
],
[
2.... | [
false,
false,
false
] | C5H11FN | C5FH11N | A11B5CD | [
"C",
"F",
"H",
"N"
] | [
0.2777777777777778,
0.05555555555555555,
0.6111111111111112,
0.05555555555555555
] | [
6,
6,
6,
6,
6,
7,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0005_927528"
] | null | data/MD/6264/MD_2944429522833083047476264.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C5F1H11N1", "data_id": "reactivity", "homo_energy": [-13.733178355707784, -13.733178355707784], "homo_lumo_gap": [10.235018625345253, 10.235018625345253], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [27.999996940338, 27.999996940959, 55.999993881297]... |
PO_1000817855288835097404711 | 10008178552888350974047117816752986629551782574092960486627366197557903731561399475381140522947854715751415911114751747537240166166011946638761743720192675 | 2025-06-19T04:13:43 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -65,646.741721 | [
[
2.1916095792596937,
0.9615892607355601,
0.03789317834931064
],
[
-4.220491867484744,
-1.0888711152364672,
1.4120459513833654
],
[
-1.4159673467976184,
1.9218414963047006,
-1.4590131191135294
],
[
-0.5443945228086954,
-0.8042035911861413,
0.70339746779017... | null | null | null | null | null | null | null | 6.063926 | 1.305883 | null | CO_3513244543122796809253132 | 3513244543122796809253132454853978139303897887676844776737579560428060690280884721834686704938867147086783693079241942012570632362330327089129268218857881 | 921745736782128533896373450561594322394529333857299633635182372347401834691787367396365475995487473706569316255918989231658916506796600833000238016249935 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.26737,
4.89353,
3.96972
],
[
-5.97712,
5.946,
2.89052
],
[
-6.95566,
6.49511,
2.47135
],
[
-5.5215,
4.12642,
3.76156
],
[
-5.96975,
5.4191,
4.87708
],
[
-7.31144,
4.64161,
4.1556
],
[
-4.75723,
6.20207,
... | [
false,
false,
false
] | C34H60N6O10 | C17H30N3O5 | A30B17C5D3 | [
"C",
"H",
"N",
"O"
] | [
0.3090909090909091,
0.5454545454545454,
0.05454545454545454,
0.09090909090909091
] | [
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
7,
6,
8,
1,
6,
6,
8,
1... | 110 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0018_950634"
] | null | data/MD/3049/MD_6204303306379485754023049.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C34H60N6O10", "data_id": "biomolecules", "homo_energy": [-9.138018809158911], "homo_lumo_gap": [9.188196604987844], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [192.999951352813, 192.999951352813, 385.999902705626], "lowdin_charges": [0.024608, -0.58... |
PO_1000885056742435673072519 | 10008850567424356730725195945024339690387530270905934939339025404446596224318324879125254342674609328007420254346053468305825386758702987450801807787731275 | 2025-06-19T04:10:44 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -60,843.637588 | [
[
-0.16572997979825824,
0.19778731917553732,
0.1283088560248382
],
[
-0.2809448235033106,
0.1621072951717339,
-0.12357560901536072
],
[
-0.13458070270372996,
-0.025943615554690568,
-0.17608504713653667
],
[
0.05096713606293116,
0.1924780421705123,
-0.15015... | null | null | null | null | null | null | null | 5.133811 | 0.469282 | null | CO_6894953016404550068990964 | 6894953016404550068990964996256306582150515771546182109423337316052461893302477472205283701091355354219840474106169961481867829103285402467827035187816991 | 5530669663651234572206899314391538898720255974468666125362901803838134575296748194217257740598166985916807111830180736289495010127250515695186067086925948 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.256074,
-0.609753,
0.661754
],
[
-3.006153,
0.037853,
0.527725
],
[
-2.79871,
0.535599,
-0.782256
],
[
-3.758073,
1.650458,
-1.198935
],
[
-4.092217,
2.538206,
-0.097938
],
[
-5.258763,
3.385624,
-0.334473
],
[
... | [
false,
false,
false
] | C20H53N7O5P2 | C20H53N7O5P2 | A53B20C7D5E2 | [
"C",
"H",
"N",
"O",
"P"
] | [
0.22988505747126436,
0.6091954022988506,
0.08045977011494253,
0.05747126436781609,
0.022988505747126436
] | [
6,
8,
6,
6,
7,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
15,
7,
6,
6,
7,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
15,
7,
6,
6,
... | 87 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0019_975206"
] | null | data/MD/8138/MD_7284106424164039587308138.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C20H53N7O5P2", "data_id": "elytes", "homo_energy": [-8.002542093134114], "homo_lumo_gap": [8.66048619581729], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [146.000017278399, 146.000017278399, 292.000034556798], "lowdin_charges": [-0.09539, -0.218004, ... |
PO_1000859129821383857060466 | 10008591298213838570604668892031950808622417468726458152228452190757197625614083630485427208920247628837784175503724202166000686738930397174991053515449997 | 2025-06-19T16:21:03 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -62,134.007926 | [
[
-0.3127434070389904,
-0.35399048687014345,
0.4263830899849272
],
[
0.4958603190060162,
0.6060854224309438,
-0.2848949638530671
],
[
-0.10170384984322987,
0.0070465715416769235,
-0.5786239302998765
],
[
-0.03436012238572498,
-0.0619596827669303,
-0.150726... | null | null | null | null | null | null | null | 2.203603 | 0.571782 | null | CO_3415240880132625537035513 | 3415240880132625537035513034585200396927963010621207323223291904715354809841373289190916091121953156979326135597205591595778992396285404227766552698947367 | 9014954517656037529554607028003238386984225911182203636799738855492139950159810571631638911528267037555822649418446957851047805022201036949044229041970247 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.63814,
7.12555,
4.07712
],
[
5.79363,
6.24314,
3.15753
],
[
5.8242,
6.44776,
1.95598
],
[
6.32764,
8.16535,
3.97464
],
[
6.51797,
6.84116,
5.12248
],
[
7.69324,
7.05544,
3.81265
],
[
5.05532,
5.29416,
3.7... | [
false,
false,
false
] | C27H38N6O12 | C27H38N6O12 | A38B27C12D6 | [
"C",
"H",
"N",
"O"
] | [
0.3253012048192771,
0.4578313253012048,
0.07228915662650602,
0.14457831325301204
] | [
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
8,
8,
1,
1,
1,
1,
7,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1,
7,
6,
6,
8,
6,
6,
8,
8,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
8,
8,
6,
6... | 83 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0042_884534"
] | null | data/MD/4241/MD_1008319238440664508324241.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -2, "composition": "C27H38N6O12", "data_id": "biomolecules", "homo_energy": [-2.674498286790959], "homo_lumo_gap": [6.603768005937541], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [169.999885226227, 169.999885226227, 339.999770452454], "lowdin_charges": [-0.006386, -0.... |
PO_1000819802915970521734821 | 10008198029159705217348219942972431467861885880850356818237005707863822420419550568801677482294251891430915294204556515501534490610036500377324313065330561 | 2025-06-19T02:13:39 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -54,646.095188 | [
[
0.33967993128713103,
0.08403044533870131,
0.22588680489299628
],
[
-0.042009617664037796,
0.02464124886148996,
0.015796756166061472
],
[
0.0013297232328927388,
-0.05545638536406431,
0.03524494189415089
],
[
0.024394268673254383,
-0.04278722216258004,
-0.... | null | null | null | null | null | null | null | 0.416495 | 0.079213 | null | CO_1144834104536470834914848 | 1144834104536470834914848044349942662425340605403925849495055260377708305211324700322931968142885357154035957135875822556789293598011262460585560623970148 | 12219527507044342806427704573595434614216891717894856169111110177132343034703911005428606892204546838900627397717534834481384011984464882135053082950362837 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.169876,
-0.345684,
-0.201323
],
[
-2.868631,
3.653031,
3.306167
],
[
-1.915639,
3.851735,
1.790664
],
[
-1.501603,
2.233058,
1.433772
],
[
-0.484075,
2.062388,
0.001449
],
[
-1.905319,
1.231087,
2.146867
],
[
-1... | [
false,
false,
false
] | C23H25N5S2Zr | C23H25N5S2Zr | A25B23C5D2E | [
"C",
"H",
"N",
"S",
"Zr"
] | [
0.4107142857142857,
0.44642857142857145,
0.08928571428571429,
0.03571428571428571,
0.017857142857142856
] | [
40,
6,
16,
6,
16,
7,
7,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 56 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0009_576710"
] | null | data/MD/7992/MD_1295526286359013145057992.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 2, "composition": "C23H25N5S2Zr1", "data_id": "metal_complexes", "homo_energy": [-13.938297783559461, -13.938270572173437], "homo_lumo_gap": [6.225638585742932, 6.225611374356908], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [120.000017205471, 120.000017205578, 240.000... |
PO_1000859519585196664198295 | 10008595195851966641982956882771189203608806880747688107009272081452611441916827554175326693544382817502978407279374333050019573395354364282524019575526809 | 2025-06-19T04:13:57 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -10,002.409917 | [
[
-0.021960153705459392,
1.58056897217771,
0.7976903693243268
],
[
0.39254217621061477,
-0.14004152054047064,
-0.5682938540862039
],
[
-0.14695742860967065,
-0.5762494649299064,
1.029677528302468
],
[
0.20837543132186984,
0.5813076479813285,
0.183562381334... | null | null | null | null | null | null | null | 1.77059 | 0.952465 | null | CO_6794573415313235863957884 | 6794573415313235863957884448022663653076004663485844662019844846399987790906024162869633306238986064960373528959570447576116531037406267926492506723770822 | 10332206631512819635328428414737579462643369475986159442379691454978763189455599391748293812315150645179164703575342518002512876423892927706975648294402795 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.214317,
0.72264,
0.444908
],
[
-0.824101,
0.011503,
-0.332296
],
[
0.247334,
-0.75911,
0.404492
],
[
1.43474,
2.164326,
0.154946
],
[
-0.114318,
1.342455,
1.314088
],
[
-0.62151,
0.106864,
-1.368255
],
[
-2.56292... | [
false,
false,
false
] | C3H5FO2 | C3FH5O2 | A5B3C2D | [
"C",
"F",
"H",
"O"
] | [
0.2727272727272727,
0.09090909090909091,
0.45454545454545453,
0.18181818181818182
] | [
6,
6,
6,
1,
1,
1,
1,
1,
8,
8,
9
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0001_918662"
] | null | data/MD/2048/MD_4064744825358273454382048.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3F1H5O2", "data_id": "ani2x", "homo_energy": [-9.892372852526417], "homo_lumo_gap": [10.701993220909417], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [23.999982871813, 23.999982871813, 47.999965743625], "lowdin_charges": [-0.261023, -0.260232, -0.18... |
PO_1000870771804770711692830 | 10008707718047707116928306723330049780309830458925073862079132224008940564922917276698492345195423790660220591232683313645299588072579888574038946630067680 | 2025-06-19T04:14:19 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -12,215.450566 | [
[
1.271289664110337,
2.6808010218068126,
-0.691676476083774
],
[
1.315875064537004,
-1.7832350628125908,
1.2775785314934358
],
[
-0.12218957861900391,
-0.9898831732886881,
1.4819451498869987
],
[
-1.4249547414174912,
-1.5099840089873582,
-0.589808435580324... | null | null | null | null | null | null | null | 7.378024 | 2.80753 | null | CO_1292485999385499183040666 | 12924859993854991830406667204503356876281352817738906456870389693619786150246492877277656848842765252180333729047394299967862861556795766101998262336970691 | 1100781410327656567536661881136799921024718721782412167300553221971339522903903838257720052709109010789721316679217960010470410345494777172222204115115589 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.303302,
-0.304438,
-0.102937
],
[
1.362734,
1.113071,
0.336769
],
[
-2.020991,
0.514863,
0.054657
],
[
-1.652806,
-1.077686,
0.476257
],
[
2.211074,
1.357261,
1.030569
],
[
-2.183842,
1.045369,
1.038092
],
[
-2.9... | [
false,
false,
false
] | C4H4N4O | C4H4N4O | A4B4C4D | [
"C",
"H",
"N",
"O"
] | [
0.3076923076923077,
0.3076923076923077,
0.3076923076923077,
0.07692307692307693
] | [
6,
6,
6,
6,
1,
1,
1,
1,
7,
7,
7,
7,
8
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0039_952716"
] | null | data/MD/2434/MD_7074470689658579699062434.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H4N4O1", "data_id": "ani2x", "homo_energy": [-9.039431957592628], "homo_lumo_gap": [9.168468350120179], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [32.000001528659, 32.000001528659, 64.000003057318], "lowdin_charges": [-0.383366, -0.075886, -0.056... |
PO_1000867348392071641393519 | 10008673483920716413935199166212229127786155987936029946542216877901267620970591502068733910059200943297513214076606845798234011697427546567842571062517774 | 2025-06-19T04:07:55 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -119,005.139564 | [
[
0.3405078779893549,
-0.4417677497053256,
1.361529889692952
],
[
-0.363975623857773,
0.6273223761848425,
-0.504851107482317
],
[
-0.5864186929177199,
-0.8915267971689145,
1.319736039022426
],
[
-0.1930408566948176,
1.049324357475728,
-0.8795074546292525
... | null | null | null | null | null | null | null | 3.510116 | 0.954518 | null | CO_1931626151756817059805452 | 19316261517568170598054528907824208023274955543910449484788103447756303570503406904894519733752723369210304197346346500457565998250973256869942953285187 | 8123198953314154402204050764230778716819725376787915259415843300895284477081964060258444631495867889073544908562199384793301087387321543085217943475684731 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.556902,
-5.196391,
0.812521
],
[
3.575216,
-4.403284,
1.752355
],
[
3.488471,
-3.000413,
1.381112
],
[
2.474045,
-2.423123,
2.25015
],
[
1.871612,
-1.178646,
1.487717
],
[
0.459095,
-1.195695,
1.418295
],
[
-0.20... | [
false,
false,
false
] | C38H65BCl2NO16P2 | BC38Cl2H65NO16P2 | A65B38C16D2E2FG | [
"B",
"C",
"Cl",
"H",
"N",
"O",
"P"
] | [
0.008,
0.304,
0.016,
0.52,
0.008,
0.128,
0.016
] | [
6,
6,
8,
6,
6,
8,
6,
15,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
5,
8,
7,
6,
6,
6,
17,
6,
6,
17,
15,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | 125 | 7 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0024_959866"
] | null | data/MD/1145/MD_1020379665656149327631145.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "B1C38Cl2H65N1O16P2", "data_id": "elytes", "homo_energy": [-3.583304157232776], "homo_lumo_gap": [5.497870066521231], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [249.000015662798, 249.000015662798, 498.000031325596], "lowdin_charges": [-0.059718, -0... |
PO_1000859337267882129145524 | 10008593372678821291455247341955378066247246388967617471070776413069770659971519995247937175534171025679337590002592686111353638595649537282220209675250133 | 2025-06-19T04:07:45 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -9,473.154882 | [
[
-0.02424920702199214,
0.03923493434590255,
-0.0008403394203926346
],
[
0.15786260922168305,
-0.24615563538978266,
-0.11677622335018775
],
[
0.10555232876634853,
-0.031398365587514576,
-0.34142046541400967
],
[
-0.15177320803682837,
-0.21531879877489618,
... | null | null | null | null | null | null | null | 0.358741 | 0.197712 | null | CO_4408741305396646619485087 | 4408741305396646619485087304614520381318762669925428442496079417746172530986082397989966898359707077892189131140529903682877841637588103450026985311691851 | 2103902324175433325255722178403899020509750801560790887375384485664110593798944376766321661854566248905447242887323773182271874177203121157868828013800860 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.952788,
0.191036,
0.554699
],
[
0.825468,
0.067077,
-0.471735
],
[
-0.095475,
-1.122994,
-0.191146
],
[
-0.319176,
-1.204086,
1.206972
],
[
-1.362219,
-0.701444,
-0.925814
],
[
-1.41168,
0.775546,
-0.558064
],
[
... | [
false,
false,
false
] | C5H12O2 | C5H12O2 | A12B5C2 | [
"C",
"H",
"O"
] | [
0.2631578947368421,
0.631578947368421,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0031_909587"
] | null | data/MD/4161/MD_1241817599484040525084161.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H12O2", "data_id": "trans1x", "homo_energy": [-9.575931644449053, -9.575931644449053], "homo_lumo_gap": [10.364245497574972, 10.364245497574972], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [28.999995535565, 28.999995534454, 57.999991070019], "lowd... |
PO_1000859602842475078746248 | 10008596028424750787462488578323908036067532389736606833474779900097230287029761438256442140216596780947060480587809693025601881342163104171146987672788731 | 2025-06-19T04:07:51 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -55,251.094236 | [
[
0.7475279886113616,
-0.7123959695765414,
0.6415987360932399
],
[
-3.2812047686228625,
0.49111683900518766,
3.3195996720807743
],
[
0.5586681573475368,
0.6199954515333884,
-2.381053359517398
],
[
0.8432390079117327,
-1.1979586596932192,
0.9132200189241071... | null | null | null | null | null | null | null | 4.693319 | 0.888015 | null | CO_3717477314270161501760642 | 37174773142701615017606428219768803093681341676676991051732368207461741961854432680696007598964739016363869857421860849447902439172827435093233631626651 | 7660013083802929991888479596838078432332878817205153613643772675729578660486520692589966168671625642350723930997816267480997709600316147096875172485475607 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
17.34508,
-23.21167,
-24.22798
],
[
21.37913,
-26.59547,
-23.70803
],
[
20.2132,
-26.23319,
-22.77501
],
[
19.14513,
-25.25772,
-23.24438
],
[
20.79463,
-25.61249,
-21.36815
],
[
19.4492,
-27.63298,
-22.31422
],
[
... | [
false,
false,
false
] | C15H44F2O9PSn | C15F2H44O9PSn | A44B15C9D2EF | [
"C",
"F",
"H",
"O",
"P",
"Sn"
] | [
0.20833333333333334,
0.027777777777777776,
0.6111111111111112,
0.125,
0.013888888888888888,
0.013888888888888888
] | [
50,
8,
15,
8,
9,
9,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
... | 72 | 6 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0012_944427"
] | null | data/MD/3636/MD_4957975151286502787203636.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C15F2H44O9P1Sn1", "data_id": "elytes", "homo_energy": [-7.861968072932233, -8.90710298735613], "homo_lumo_gap": [6.007811440617873, 7.173411160971645], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [131.000043632819, 130.000037767962, 261.000081400781]... |
PO_1000859716387753519238166 | 10008597163877535192381663722144160638610964197365364746672540232785827230750198616370587176022238582692329753612102532267209739004426671384624574009786144 | 2025-06-19T04:08:11 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -157,515.427086 | [
[
-1.159468471144988,
-0.2881627847946001,
1.0260528896373942
],
[
-0.0018367962364719684,
0.4126789034170458,
0.0680151968095724
],
[
-1.3554269130823853,
0.20693504780059838,
-2.8406083107617235
],
[
0.030964466185405094,
1.1385602586659984,
-1.433610875... | null | null | null | null | null | null | null | 12.453601 | 1.37628 | null | CO_1893640057192389130472453 | 1893640057192389130472453205543327197085056550773111036110709905981222698667787766325124851809166606431284213041004526645213793993475514384403595082001635 | 9009313180384405149368902434970974400979296131239306462809118466036200496570210510471642284751480643270682372685568424684279969714373706140163116216883008 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-16.20257,
10.39201,
1.47593
],
[
-15.48384,
11.63993,
1.05194
],
[
-16.31191,
12.36137,
0.05417
],
[
-17.03929,
13.53592,
0.12518
],
[
-17.63627,
13.80872,
-1.13937
],
[
-17.37862,
12.71581,
-1.93474
],
[
-16.5580... | [
false,
false,
false
] | C42H87F10N11O8PS4 | C42F10H87N11O8PS4 | A87B42C11D10E8F4G | [
"C",
"F",
"H",
"N",
"O",
"P",
"S"
] | [
0.25766871165644173,
0.06134969325153374,
0.5337423312883436,
0.06748466257668712,
0.049079754601226995,
0.006134969325153374,
0.024539877300613498
] | [
6,
6,
7,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
7,
6,
6,
6... | 163 | 7 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0037_955550"
] | null | data/MD/1008/MD_1281966272314270934511008.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 3, "composition": "C42F10H87N11O8P1S4", "data_id": "elytes", "homo_energy": [-13.418968481284415], "homo_lumo_gap": [7.076538626724897], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [322.999904539758, 322.999904539758, 645.999809079517], "lowdin_charges": [-0.061923, -0... |
PO_1000897355225193862894681 | 10008973552251938628946816869349433945620877094230413861727752616399217103790056279675492414691477526710311625230852929129454813539190003697181410398121197 | 2025-06-19T04:08:14 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -691,441.349764 | [
[
-0.2598328253724416,
-0.22853082473865463,
-1.383201154225497
],
[
0.2981825288333816,
-0.09259561336569432,
0.3241972611068582
],
[
-0.934721282102851,
0.3141574624619115,
0.2984950207350904
],
[
1.0193722889472001,
0.24847795878372297,
0.82430175184225... | null | null | null | null | null | null | null | 3.412624 | 0.404673 | null | CO_1031384772103330907385019 | 10313847721033309073850197954243642899308090650605810934616825938000463415335342953075372262061718543368447441388756936315231583717178175592527689739937726 | 6283463411225663315699576492211770242769253028619482403946152588968809140131774142127239750966187013306228243932421576553391744781408482090080460945427660 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.346549,
1.676722,
2.704292
],
[
1.384326,
2.64822,
2.015866
],
[
0.384856,
2.966667,
2.595653
],
[
1.698541,
3.197975,
0.733445
],
[
2.927029,
3.888408,
0.910221
],
[
2.789478,
5.383783,
1.24492
],
[
4.039644,
... | [
false,
false,
false
] | C32H40Cl51NO4P | C32Cl51H40NO4P | A51B40C32D4EF | [
"C",
"Cl",
"H",
"N",
"O",
"P"
] | [
0.24806201550387597,
0.3953488372093023,
0.31007751937984496,
0.007751937984496124,
0.031007751937984496,
0.007751937984496124
] | [
6,
6,
8,
7,
6,
6,
8,
15,
6,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
17,
17,
17,
1,
6,
17,
17,
17,
1,
6,
17,
17,
17,
1,
6,
17,
... | 129 | 6 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0037_957585"
] | null | data/MD/7231/MD_1113328706011201632477231.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "C32Cl51H40N1O4P1", "data_id": "elytes", "homo_energy": [-4.398557282522819], "homo_lumo_gap": [5.703887470111716], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [577.000005998075, 577.000005998075, 1154.00001199615], "lowdin_charges": [-0.086822, -0.5... |
PO_1000856327576647524515077 | 10008563275766475245150775340558531946952931613657548063224434300073217941232345329484076547197632177334253334883198499595368894827480393214412333434238742 | 2025-06-19T04:07:57 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -22,059.804822 | [
[
-4.670737830501612,
1.7620782246392193,
2.984625117042758
],
[
2.182359623565257,
-2.2225494142749627,
0.5939508944609992
],
[
-1.8396189994228336,
-0.20283192680124765,
-1.8062007750400046
],
[
-0.34869627653077595,
-0.054609052542547366,
-0.93296742966... | null | null | null | null | null | null | null | 5.816244 | 1.550005 | null | CO_1017858137978674305932053 | 10178581379786743059320531649978440123542816272553960720717133045531581344811572008444409987591242439551231703158442847377297794576630923826546567779443675 | 2394161999114244809367615137012082289176139011507865151223933662228788787520352329485466587273378458095635837038199767357297790462751764919218785132141230 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.816424,
-0.174828,
0.830999
],
[
0.532536,
0.780563,
0.528664
],
[
0.557265,
1.620118,
-0.703524
],
[
-0.939141,
1.149077,
-1.001927
],
[
-0.816295,
0.172816,
0.183796
],
[
3.167496,
-1.153451,
-0.089616
],
[
1.7... | [
false,
false,
false
] | C5H9ClFN | C5ClFH9N | A9B5CDE | [
"C",
"Cl",
"F",
"H",
"N"
] | [
0.29411764705882354,
0.058823529411764705,
0.058823529411764705,
0.5294117647058824,
0.058823529411764705
] | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
9,
17
] | 17 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0012_949944"
] | null | data/MD/7481/MD_5125944933818183446497481.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5Cl1F1H9N1", "data_id": "ani2x", "homo_energy": [-9.75275123083539], "homo_lumo_gap": [10.644332293923782], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [35.99998372338, 35.99998372338, 71.99996744676], "lowdin_charges": [-0.268108, -0.278608, -0.122... |
PO_1000801487056401816577693 | 10008014870564018165776936469540789331348667655328861977365627209706209891435365754817879013971230524630859899489123972760003065385601249121919583826075028 | 2025-06-19T02:18:59 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -150,594.798998 | [
[
-0.22374579570761702,
-0.7233396653168046,
0.10323098239168299
],
[
0.16391493509616553,
0.7147522315347614,
0.006502680338060911
],
[
0.20589256823447305,
0.42263853505939836,
0.2013974053956245
],
[
-0.01623620915141672,
-0.1921309946397186,
0.19132202... | null | null | null | null | null | null | null | 1.447266 | 0.301019 | null | CO_5800453337520184203863260 | 5800453337520184203863260402375811467055915779299168048705725837703276960016207380369861765491079551957004358361516365179279869702254301772613610955292226 | 8017869181856255795006183137542451894101502624190230923464232808161845545296790344299484891876090847384443915568788159108094071783114478149050472142834164 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.231642,
1.100289,
1.539298
],
[
3.933207,
-0.020232,
1.214949
],
[
3.521917,
-1.35029,
0.749309
],
[
2.011803,
-1.443177,
0.699862
],
[
1.279422,
-1.598944,
1.882508
],
[
1.986208,
-1.740574,
3.202987
],
[
2.2521... | [
false,
false,
false
] | C28H40BBrClF9N2O5 | BBrC28ClF9H40N2O5 | A40B28C9D5E2FGH | [
"B",
"Br",
"C",
"Cl",
"F",
"H",
"N",
"O"
] | [
0.011494252873563218,
0.011494252873563218,
0.3218390804597701,
0.011494252873563218,
0.10344827586206896,
0.45977011494252873,
0.022988505747126436,
0.05747126436781609
] | [
6,
6,
6,
6,
6,
6,
6,
6,
35,
6,
6,
6,
6,
6,
6,
6,
9,
9,
6,
9,
9,
6,
9,
9,
6,
9,
9,
9,
7,
5,
8,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
... | 87 | 8 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0021_492737"
] | null | data/MD/9282/MD_1146269655456585743679282.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1Br1C28Cl1F9H40N2O5", "data_id": "elytes", "homo_energy": [-7.367183440851163], "homo_lumo_gap": [5.550796212338625], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [200.000035502353, 200.000035502353, 400.000071004706], "lowdin_charges": [0.141179, -0... |
PO_1000836211212403143502621 | 10008362112124031435026217712485002335457623385255845549079577450769290684699438240010107548142200578451055102025336038556868242206778036926158853386796591 | 2025-06-19T04:07:48 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -48,189.18843 | [
[
-2.6868973135486574,
-0.29981744203445626,
-5.418745586998928
],
[
-4.860984000694197,
-2.050897206431961,
1.0632388602980094
],
[
-11.981119900128697,
-4.690487760919389,
3.208148100933672
],
[
-0.8250925718120388,
-2.957345813295392,
-5.060497147285424... | null | null | null | null | null | null | null | 18.00854 | 5.972205 | null | CO_1056205039144616102363112 | 10562050391446161023631128014118310788200952683410508767985565666826702966559953638332750774029023460212760366328497397369609067271108371898104926657144091 | 12493614918149882469465081443084084502246158404952171269163381644066071912697893251304450537920742821157158065575072220658622192622831071623022976329252235 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.820134,
-2.108435,
0.174388
],
[
-4.348123,
-1.630303,
-0.278513
],
[
-3.763511,
-1.933598,
-1.498226
],
[
-2.597092,
-1.639521,
-1.851673
],
[
-1.915325,
-0.958081,
-1.130699
],
[
-2.570062,
-0.439519,
0.266216
],
... | [
false,
false,
false
] | C17H21N3O2S2 | C17H21N3O2S2 | A21B17C3D2E2 | [
"C",
"H",
"N",
"O",
"S"
] | [
0.37777777777777777,
0.4666666666666667,
0.06666666666666667,
0.044444444444444446,
0.044444444444444446
] | [
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
7,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1,
1,
1,
1,
1
] | 45 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0011_931535"
] | null | data/MD/3147/MD_5014002058051808187343147.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C17H21N3O2S2", "data_id": "geom_orca6", "homo_energy": [-7.7653404411597045], "homo_lumo_gap": [7.584411935483686], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [95.999984450286, 95.999984450286, 191.999968900572], "lowdin_charges": [-0.056727, -0.203... |
PO_1000846860212481676653941 | 10008468602124816766539416504763545745874265517581758969527343861755700243995874687690003751084087075876185540395745687677928725010961890001079766188486510 | 2025-06-19T02:16:15 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -7,763.538619 | [
[
0.0764139116053935,
0.18744099358866423,
-0.24273534801932642
],
[
-0.432979461329227,
0.08244474305583217,
-0.08970204222844587
],
[
-0.12345553848870447,
-0.13158598436051452,
-0.013735862561209188
],
[
0.3747324003841623,
-0.3781282108506835,
-0.11911... | null | null | null | null | null | null | null | 1.358812 | 0.454038 | null | CO_3779481605623706123062600 | 3779481605623706123062600197502429587081113708080925900752049558631915146528661319950840463802778164285289904174699080775089637760563011336559287870796662 | 13002234909308633177127991094893044802497731986915721626511329771716049094470693781885631903788248737058661824053188470519526385348487197160991635262322129 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.036986,
-0.194295,
-0.485307
],
[
0.699817,
-0.155777,
-0.186526
],
[
-0.089303,
-1.35476,
-0.514753
],
[
-1.359242,
-1.310612,
-0.440179
],
[
-0.739739,
1.712874,
0.864433
],
[
-0.002894,
0.87782,
0.201925
],
[
... | [
false,
false,
false
] | C4H5NO | C4H5NO | A5B4CD | [
"C",
"H",
"N",
"O"
] | [
0.36363636363636365,
0.45454545454545453,
0.09090909090909091,
0.09090909090909091
] | [
8,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0024_515915"
] | null | data/MD/8503/MD_1328445360442292718988503.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H5N1O1", "data_id": "trans1x", "homo_energy": [-8.505979945970932, -8.506116002901054], "homo_lumo_gap": [9.140168508654835, 9.140250142812908], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [22.000000586719, 22.000000586997, 44.000001173716], "lowdi... |
PO_1000864232651800041306060 | 10008642326518000413060606142507248775845613322248520828957849111802097024198241982007907569332862260173273925262734066574510875227326434781681203508659290 | 2025-06-19T02:19:02 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -85,773.036982 | [
[
0.8286846603086443,
-1.1139633870484078,
-0.13292768893503937
],
[
-1.2737155001253306,
0.7573094942133128,
-1.5025068804779327
],
[
1.0323279759065127,
-0.5763146166889099,
0.6770848474820451
],
[
0.4103037181381365,
-0.17702349986093796,
0.185802892219... | null | null | null | null | null | null | null | 6.759292 | 1.415303 | null | CO_5092263681299021348310851 | 5092263681299021348310851841492899711782469539649108991237587714034252127747508749318055904952853121641294016091825951267350536093955450529174747618515694 | 3966200288051937211321847621526289345667328930391348072921317483239440468072510522785959369756835098135459976331419582133627935288982696177649048472956599 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.12704,
-10.46658,
-2.53298
],
[
1.19076,
-10.19249,
-1.7777
],
[
2.13244,
-10.93821,
-1.90981
],
[
0.00436,
-11.38821,
-3.09993
],
[
-0.96394,
-10.72043,
-1.88239
],
[
-0.2355,
-9.73874,
-3.33709
],
[
1.24115,
... | [
false,
false,
false
] | C53H63N9O8 | C53H63N9O8 | A63B53C9D8 | [
"C",
"H",
"N",
"O"
] | [
0.39849624060150374,
0.47368421052631576,
0.06766917293233082,
0.06015037593984962
] | [
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6... | 133 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0013_504546"
] | null | data/MD/4918/MD_2916752711808874511414918.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C53H63N9O8", "data_id": "biomolecules", "homo_energy": [-8.181375322086256], "homo_lumo_gap": [8.447938059580956], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [253.999993084501, 253.999993084501, 507.999986169003], "lowdin_charges": [0.007719, -0.546... |
PO_1000872849333064652628616 | 10008728493330646526286169824106095348323406162349736687049601018810572320223625233596959163279158045714088940293125424589876750316675197483027520527335170 | 2025-06-19T02:19:02 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -130,995.87145 | [
[
-0.2118965059438234,
0.23923180832225074,
0.5391636130339162
],
[
0.12504859412716754,
-0.09048993114040622,
0.03741130215860575
],
[
-0.10852133607601873,
0.2710735863942865,
0.10443996661104728
],
[
0.08191242181731151,
0.16734010756299536,
0.026416698... | null | null | null | null | null | null | null | 0.626761 | 0.072835 | null | CO_1361145908331826497376397 | 1361145908331826497376397603577524432098547093924109844219899183943688452312002702394103411562244383418377100056677207761133514076482707984135312341355995 | 92143558382729284180315145015976288909794468959601005201525736309539537711202405415760111456787833108426568940135898053756910382776895298493615358113815 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.138897,
0.646081,
-0.174335
],
[
-0.98389,
2.117061,
2.25545
],
[
-0.43855,
3.006983,
1.307055
],
[
-1.344508,
3.07573,
0.213695
],
[
-2.43139,
2.220206,
0.494728
],
[
-2.21063,
1.632242,
1.760356
],
[
-3.193329,... | [
false,
false,
false
] | C42H58AsN5SSbSr | AsC42H58N5SSbSr | A58B42C5DEFG | [
"As",
"C",
"H",
"N",
"S",
"Sb",
"Sr"
] | [
0.009174311926605505,
0.3853211009174312,
0.5321100917431193,
0.045871559633027525,
0.009174311926605505,
0.009174311926605505,
0.009174311926605505
] | [
38,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
... | 109 | 7 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0013_504621"
] | null | data/MD/1929/MD_3010937924642442497591929.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -1, "composition": "As1C42H58N5S1Sb1Sr1", "data_id": "metal_complexes", "homo_energy": [-3.855145903616205, -3.855145903616205], "homo_lumo_gap": [5.681247596939442, 5.681247596939442], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [214.000008036829, 214.000008037409, 42... |
PO_1000838860504222639291067 | 1000838860504222639291067720741403007190248809057780619242238973948661122782891773592187462483915549988104950114156836363736909010890458700787088272369813 | 2025-06-19T02:19:01 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -33,217.343209 | [
[
-2.9237220034883356,
0.616479621962278,
4.8051632899847965
],
[
0.6719129702402858,
0.1909859794718149,
0.48086718690444474
],
[
1.081914223779796,
-0.6174902712688743,
0.4896095553746314
],
[
2.260011470013787,
-0.7495918646961051,
-4.980672872768523
... | null | null | null | null | null | null | null | 5.658427 | 1.26876 | null | CO_7706538765135708196578823 | 7706538765135708196578823371492827966991135592856257409986682309037332003320664146461973950672128340942257956156387228091127635666905497480032499059122163 | 10135129104096282242940685038826903434623765308524744210238942462079489148408612315575755022076567324219047128160843441427992945254662334769901510153691958 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-10.8904,
16.07501,
19.68672
],
[
-12.03428,
15.67541,
24.13174
],
[
-12.79412,
16.47847,
23.09004
],
[
-12.19206,
16.33941,
21.81544
],
[
-12.49307,
15.86104,
25.1029
],
[
-10.9911,
15.98965,
24.1656
],
[
-11.9589... | [
false,
false,
false
] | C14H42HfN3O6 | C14H42HfN3O6 | A42B14C6D3E | [
"C",
"H",
"Hf",
"N",
"O"
] | [
0.21212121212121213,
0.6363636363636364,
0.015151515151515152,
0.045454545454545456,
0.09090909090909091
] | [
72,
6,
6,
8,
1,
1,
1,
1,
1,
8,
1,
1,
8,
1,
1,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
... | 66 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0001_511372"
] | null | data/MD/4369/MD_7600162662158016756864369.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 3, "composition": "C14H42Hf1N3O6", "data_id": "elytes", "homo_energy": [-16.099915866563148], "homo_lumo_gap": [1.3718620264184742], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [102.0000094552, 102.0000094552, 204.000018910401], "lowdin_charges": [1.682705, -0.076374, ... |
PO_1000822943985707577435621 | 10008229439857075774356218937369899335524868423510363635718416007658918232756355453522589946680362599723720365885511062199511406766727877079438041125627600 | 2025-06-19T02:19:03 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -16,056.780817 | [
[
2.5556974574899254,
-1.4113293334563923,
-1.3739504272000538
],
[
-0.13096650271827553,
-0.32660453375563203,
1.307683734937759
],
[
0.3519803468455095,
2.2522323911264057,
-0.1766346976116668
],
[
1.3514027249560185,
1.2535011255975927,
-1.6317013787642... | null | null | null | null | null | null | null | 4.231136 | 2.002259 | null | CO_1072345055976274685651805 | 10723450559762746856518050500111231798349336688278954388261109236599664164308163530430185922882807846806064851815166380160449617381935991219470316938267814 | 11700890706861972135705533995922839260249563614648925997179807016219551312863885348707780321725226072119733526399664938662728743878283291312083581457279556 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.350959,
-0.243683,
0.353711
],
[
0.557126,
0.964726,
-0.136946
],
[
-0.883432,
0.794383,
0.147152
],
[
0.822597,
-0.889875,
1.218375
],
[
0.833294,
1.894057,
0.35459
],
[
0.648326,
1.148647,
-1.188499
],
[
-1.311... | [
false,
false,
false
] | C3H4OS | C3H4OS | A4B3CD | [
"C",
"H",
"O",
"S"
] | [
0.3333333333333333,
0.4444444444444444,
0.1111111111111111,
0.1111111111111111
] | [
6,
6,
6,
1,
1,
1,
1,
8,
16
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0001_512170"
] | null | data/MD/4951/MD_2940875480294191116814951.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H4O1S1", "data_id": "ani2x", "homo_energy": [-9.143842045768125], "homo_lumo_gap": [8.662908009173458], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [22.999994313773, 22.999994313773, 45.999988627546], "lowdin_charges": [-0.244953, -0.253484, -0.731... |
PO_1000864150026072536939685 | 10008641500260725369396859028292348109598213900717534602867838269341579862931662012581631255801740042579525596176198979671508373778493281854625835640226568 | 2025-06-19T02:16:12 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -74,052.285049 | [
[
0.04022074679409415,
-1.6214589771749868,
-2.868225508911941
],
[
0.0890596263442845,
2.576406820835476,
0.2497198531260252
],
[
-0.7490574351528337,
-0.4647990250682797,
1.239239729510719
],
[
0.7788078263342326,
-0.43847205800342953,
1.9498397833941252... | null | null | null | null | null | null | null | 8.153822 | 1.62506 | null | CO_1986904123714701551125043 | 1986904123714701551125043187359553032683048998134653157832883442720643733892446266949723320933127007830896836541734954406268424925308164664709299654789979 | 11256135876117857107975698042554684706612130213147549421833545864576261768988251209363976572912551466828127325225857854928300794044694565300516174628304614 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
21.746649,
14.636668,
12.893453
],
[
22.181071,
13.42049,
11.920447
],
[
22.788567,
13.591611,
10.863796
],
[
22.301293,
14.644273,
13.769316
],
[
22.029065,
15.528224,
12.399982
],
[
20.673714,
14.624413,
13.034677
],
... | [
false,
false,
false
] | C41H74N8O9 | C41H74N8O9 | A74B41C9D8 | [
"C",
"H",
"N",
"O"
] | [
0.3106060606060606,
0.5606060606060606,
0.06060606060606061,
0.06818181818181818
] | [
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1... | 132 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0029_505536"
] | null | data/MD/2632/MD_3942670584355995975902632.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C41H74N8O9", "data_id": "biomolecules", "homo_energy": [-4.87304222062971], "homo_lumo_gap": [0.5476291437403908], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [224.000123788267, 224.000123788267, 448.000247576535], "lowdin_charges": [0.022992, -0.473... |
PO_1000832961259431912871222 | 10008329612594319128712224626455217442431609359103537991131274598335631949856842253786257467078947783785532573050973733331661419747662902111665474563334260 | 2025-06-19T02:16:14 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -20,263.27435 | [
[
0.3042114062452708,
0.8571782961703518,
-0.14233916134220748
],
[
-0.013761162218217706,
-0.10975042632361537,
-0.49171261507449804
],
[
0.3414295156978176,
-0.48278085913121693,
-0.2443659417667656
],
[
-0.32788566313512424,
-0.3740030297845509,
0.09584... | null | null | null | null | null | null | null | 1.009122 | 0.554679 | null | CO_9535681036687062587024847 | 9535681036687062587024847213827113911317871756369180590423299324385854462665680977445942505462817195769674795201500687298232391664329503579714795540805020 | 1803107301143621895391471251991848409595413915618014533132145924631804983031568603579616099773321496000084358169908016713842969106827365039185093541259637 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.243784,
0.698892,
-0.49279
],
[
-1.199251,
-0.031693,
0.440913
],
[
-2.341095,
-0.050364,
-0.238527
],
[
2.360356,
-0.85726,
0.753436
],
[
0.787272,
1.570538,
-1.013674
],
[
-1.143498,
0.365241,
1.445253
],
[
-2.... | [
false,
false,
false
] | C3H4FNOS | C3FH4NOS | A4B3CDEF | [
"C",
"F",
"H",
"N",
"O",
"S"
] | [
0.2727272727272727,
0.09090909090909091,
0.36363636363636365,
0.09090909090909091,
0.09090909090909091,
0.09090909090909091
] | [
6,
6,
6,
1,
1,
1,
1,
7,
8,
9,
16
] | 11 | 6 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0029_508586"
] | null | data/MD/4489/MD_1221366748245689251284489.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3F1H4N1O1S1", "data_id": "ani2x", "homo_energy": [-9.447303422711869], "homo_lumo_gap": [10.10652646053819], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [30.999981688568, 30.999981688568, 61.999963377136], "lowdin_charges": [-0.475165, -0.405048, -0... |
PO_1000831451116040354852891 | 10008314511160403548528914788527845237149857457888519395781827394746770481844308437225212215009853692107667960707712455588789724242933602679948984000468481 | 2025-06-19T02:16:15 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -114,559.396569 | [
[
0.42710125057391285,
-0.7301269667962114,
-0.7781045781447032
],
[
0.7378250559279247,
-3.3515965905292227,
3.181553430587549
],
[
-1.252051383260111,
4.370272521843884,
-4.015572924668562
],
[
1.1655714477555548,
0.7659333862409232,
0.7277048331700484
... | null | null | null | null | null | null | null | 9.618654 | 1.411773 | null | CO_5546037454308641386659714 | 5546037454308641386659714974863851287927791940401946017682179235027199510268412503493012528931617748944160948737337053633790786208224695337221900713846885 | 11829650849933663167547202428228830265342750131955112687139858678120484547032612144737604150089451321104608519926249571894156588837145692444523377599304093 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.157025,
-2.432782,
5.005285
],
[
2.384567,
-3.749238,
4.321784
],
[
2.523978,
-4.932608,
5.058599
],
[
1.575302,
-3.713382,
2.896973
],
[
0.060977,
-3.01261,
3.007311
],
[
-1.053252,
-4.223828,
3.306842
],
[
-1.1... | [
false,
false,
false
] | C46H46F6N2O7S3 | C46F6H46N2O7S3 | A46B46C7D6E3F2 | [
"C",
"F",
"H",
"N",
"O",
"S"
] | [
0.41818181818181815,
0.05454545454545454,
0.41818181818181815,
0.01818181818181818,
0.06363636363636363,
0.02727272727272727
] | [
6,
6,
7,
6,
6,
6,
6,
6,
6,
16,
8,
8,
8,
8,
16,
8,
8,
8,
6,
7,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
9,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
9,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
9,
... | 110 | 6 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0029_509336"
] | null | data/MD/3353/MD_7833796691982259785463353.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C46F6H46N2O7S3", "data_id": "elytes", "homo_energy": [-9.15657697442753], "homo_lumo_gap": [7.6688488663172985], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [247.000054661262, 247.000054661262, 494.000109322523], "lowdin_charges": [-0.071704, -0.2806... |
PO_1000864998577565982855883 | 1000864998577565982855883870031635562269676062692184893344732727218026700972955281390619699824031912784592164710818682250861675889087201105709278991317449 | 2025-06-19T04:12:48 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -122,818.452843 | [
[
-0.11869514062780323,
-1.2766542198374844,
0.4477447422515205
],
[
-0.10845037362343386,
-0.8646658633593967,
0.2665477245813849
],
[
-0.3543942015188708,
1.0217821841213954,
0.005825965935150185
],
[
1.1500863093160616,
-0.5849984154246807,
-1.472512902... | null | null | null | null | null | null | null | 3.179051 | 0.828325 | null | CO_4999510474997649296188785 | 4999510474997649296188785001228541993397151360714706654074251596990797609615239699449300715488583736742830016226215889739387468390917620683088813163792646 | 13005084162351302604898634641295241632097545977149200771221177967083343909680696562051793282180717505701438675387525111901414761300047729827607963849207147 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
11.4115,
1.42226,
3.07213
],
[
11.12794,
-3.64608,
6.43687
],
[
11.36334,
-2.19877,
5.7234
],
[
10.47483,
-2.93284,
7.80889
],
[
9.63596,
-3.69128,
5.77653
],
[
10.94913,
-5.12566,
7.06134
],
[
11.71305,
-4.350... | [
false,
false,
false
] | C48H120F6N8O16PSr | C48F6H120N8O16PSr | A120B48C16D8E6FG | [
"C",
"F",
"H",
"N",
"O",
"P",
"Sr"
] | [
0.24,
0.03,
0.6,
0.04,
0.08,
0.005,
0.005
] | [
38,
15,
9,
9,
9,
9,
9,
9,
6,
8,
6,
6,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
6,
6,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
6,
6,
7,
6,
6,
... | 200 | 7 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0039_946067"
] | null | data/MD/7537/MD_2975589979806071304347537.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C48F6H120N8O16P1Sr1", "data_id": "elytes", "homo_energy": [-9.247435792362891], "homo_lumo_gap": [4.191669114579555], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [335.000086446377, 335.000086446377, 670.000172892755], "lowdin_charges": [1.633998, 0.1... |
PO_1000868891582212133572085 | 10008688915822121335720850869646649621209163854140379861817474471956482864084418762168488381881716265791571500729822322047257141732500130729446881554042100 | 2025-06-19T04:07:51 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -40,596.539496 | [
[
0.6688523802291275,
0.3652114503961585,
-0.40138836583425724
],
[
-0.8118642450530127,
-0.2660271275741609,
0.27608800926661475
],
[
-0.1977527635464525,
-1.2253648216800972,
0.249113895487431
],
[
1.5655996484932015,
-1.3226201999213967,
1.7483963552484... | null | null | null | null | null | null | null | 7.897424 | 1.071215 | null | CO_1130311854918779644491685 | 11303118549187796444916851804250627837852795968375192201099529592801409181093420938199222006503815783474898746940116253047759551294834035655938694326778326 | 2963552382047101404215450286079067664172192108787454133094163784114883420643776445280948080240081163496569984994402997899241669274463803353880291385689106 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.357899,
1.958534,
2.028862
],
[
3.045123,
0.603646,
2.574413
],
[
1.575067,
0.477602,
2.526666
],
[
1.125377,
-0.678044,
3.030897
],
[
-0.425296,
-0.905887,
3.285293
],
[
-0.83904,
-1.934649,
2.105252
],
[
-1.451... | [
false,
false,
false
] | C23H25F3O4 | C23F3H25O4 | A25B23C4D3 | [
"C",
"F",
"H",
"O"
] | [
0.41818181818181815,
0.05454545454545454,
0.45454545454545453,
0.07272727272727272
] | [
6,
6,
8,
6,
6,
6,
6,
6,
6,
8,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
9,
6,
6,
6,
9,
6,
6,
6,
6,
6,
6,
6,
6,
9,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 55 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0011_934528"
] | null | data/MD/5203/MD_1267584335448979035355203.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C23F3H25O4", "data_id": "reactivity", "homo_energy": [-9.284579334286152], "homo_lumo_gap": [9.883066558506085], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [111.000010723218, 111.000010723218, 222.000021446436], "lowdin_charges": [-0.068972, -0.1781... |
PO_1000806794425923383804413 | 10008067944259233838044134435016799039898775534732135865461443947872213622266641253717496383184884094786657123772255059668772696858459765394743342092667822 | 2025-06-19T04:12:40 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -43,223.160482 | [
[
0.0573605445084248,
0.15459232002092976,
0.13885253950520454
],
[
-0.1257565217248022,
-0.19201056415859272,
0.025107029945195536
],
[
0.26022666698428765,
0.11653217421977632,
-0.14593094130641046
],
[
-0.29616462407661687,
-0.11613699563418599,
0.03245... | null | null | null | null | null | null | null | 1.123359 | 0.241238 | null | CO_7140262769961279187534437 | 7140262769961279187534437865002801140450274865818707041751628038361372461111218450840229624702796858523986222264286896216018172739166431587468179098330285 | 12397265339036881490958470824727792577679115257529255401250938319521952583051867458966026361761064300058479006143630813639216777884335823986032372605314657 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-7.145406,
-0.853814,
-1.462595
],
[
-7.136895,
-0.203458,
-0.084273
],
[
-7.163736,
-1.218779,
1.059355
],
[
-5.94137,
-2.139544,
1.086954
],
[
-4.704089,
-1.400384,
1.190398
],
[
-3.803604,
-1.335217,
0.186334
],
[
... | [
false,
false,
false
] | C21H22ClN3O2 | C21ClH22N3O2 | A22B21C3D2E | [
"C",
"Cl",
"H",
"N",
"O"
] | [
0.42857142857142855,
0.02040816326530612,
0.4489795918367347,
0.061224489795918366,
0.04081632653061224
] | [
6,
6,
6,
6,
7,
6,
8,
6,
1,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 49 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0023_903349"
] | null | data/MD/3821/MD_6569718572992149757823821.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21Cl1H22N3O2", "data_id": "geom_orca6", "homo_energy": [-8.45661849172273], "homo_lumo_gap": [8.600321821317413], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [101.000000312237, 101.000000312237, 202.000000624474], "lowdin_charges": [-0.102769, -0.26... |
PO_1000855816605574045378881 | 10008558166055740453788813614160374266418287975525951371479749302087420036384076382979227547683075546609613988096924593792417096230284712771803033111318618 | 2025-06-19T04:07:49 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -16,447.112499 | [
[
-0.4284458347841948,
-0.3997956701502638,
-0.2942745545786392
],
[
3.344437147550282,
-0.2693930103976354,
1.0865464778495078
],
[
-0.07746287035197222,
3.464948978386324,
2.723611229633382
],
[
2.2049778254632733,
2.0645697170065143,
-1.3716139627376636... | null | null | null | null | null | null | null | 5.390533 | 2.4299 | null | CO_1356179721966516411664715 | 1356179721966516411664715293195444089517201180694565897126174548516602511670909322514322166736985460226940648591531058081842320507634190586262339995037083 | 7117366186422385828976143189757273985059013041625115527322563334074964061181649960204228030100867456746469859247996519677723290755570036013687867471278694 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.665815,
1.037499,
1.150511
],
[
0.606401,
0.806841,
1.406021
],
[
1.60291,
-1.402049,
0.230613
],
[
-1.071467,
0.654425,
-0.236581
],
[
1.367488,
0.234695,
0.205848
],
[
1.947929,
-1.859857,
-0.902084
],
[
2.538... | [
false,
false,
false
] | C5H6N2O4 | C5H6N2O4 | A6B5C4D2 | [
"C",
"H",
"N",
"O"
] | [
0.29411764705882354,
0.35294117647058826,
0.11764705882352941,
0.23529411764705882
] | [
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0001_890380"
] | null | data/MD/5427/MD_4855102215109525320015427.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H6N2O4", "data_id": "reactivity", "homo_energy": [-9.913080717290962, -9.913053505904939], "homo_lumo_gap": [9.343002180080468, 9.343056602852517], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [40.999991842047, 40.999991842138, 81.999983684185], "lo... |
PO_1000834643314923876167068 | 10008346433149238761670686411043626873010750989631443409833429557338897164906206209792547817835421638965508140637601862918143147785381272469788100006545067 | 2025-06-19T04:12:57 | DS_bzcf331ql8ji_0 | 1 | ORCA | ωB97M-V | -11,967.563968 | [
[
-1.19111767357577,
1.151701682131642,
-2.040410138647461
],
[
0.018418818789072172,
0.2564763527872447,
-0.9713499404003398
],
[
-1.0657287682085976,
-0.3874357078381946,
-0.7994149626104073
],
[
2.532488210352771,
1.7221182905694077,
-0.2668445327526312... | null | null | null | null | null | null | null | 6.424837 | 2.029391 | null | CO_5980242759993814844347662 | 5980242759993814844347662165751037747109338534867047882639069455499306380843923088490649453813385918827959862350954739628378337527547600827560159632298964 | 2021823226962867565680174703230609513863254205474936862483922324781840864296049028309899746797031913358017769531281764801338035243358334034200272515254878 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.589941,
1.642356,
0.163871
],
[
-1.451744,
0.600631,
-0.030249
],
[
-0.671149,
-0.727136,
0.092165
],
[
0.849268,
-0.577003,
-0.011953
],
[
1.590505,
-1.713303,
-0.759285
],
[
-1.16993,
-1.444876,
1.381025
],
[
... | [
false,
false,
false
] | C4H12NO3 | C4H12NO3 | A12B4C3D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.6,
0.05,
0.15
] | [
8,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"OMol25_train_data0014_977144"
] | null | data/MD/5770/MD_2060943156291785876025770.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C4H12N1O3", "data_id": "biomolecules", "homo_energy": [-14.80416408685483], "homo_lumo_gap": [11.38426430269838], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [32.999997250159, 32.999997250159, 65.999994500317], "lowdin_charges": [0.079128, -0.476317,... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.