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_1003320085565679425384825 | 10033200855656794253848259653767690248152042925889065708240985934643200079035754697233675625449275558446813849138390131680881939929394157340237413736452481 | 2025-04-16T20:28:37 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.368051 | [
[
-1.73247874,
1.39938559,
-0.21540933
],
[
0.83053698,
0.60926208,
0.87478104
],
[
-0.18466334,
-0.63214346,
-1.71799695
],
[
-0.61676082,
-0.70341199,
1.19416811
],
[
1.39099109,
-0.74817438,
1.78869195
],
[
0.0948248,
-1.5486... | [] | null | null | null | null | null | null | 2.643092 | 1.471158 | null | CO_6120401971512152856982103 | 6120401971512152856982103039720067701161022437952192095857461985243172692355586482041710297986434636961590586952275960155192507566198254154860236889915512 | 9373639013421908717290773714897354447675275383834482893780488522231671781607653097319619642201187482696797165913763120258206763676248971656203924049841400 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.12006715,
-1.08198903,
-0.06455239
],
[
0.5125571,
0.18054771,
-0.4431751
],
[
0.21164868,
1.4112869,
0.30340241
],
[
-0.55544224,
1.48884227,
1.26694979
],
[
0.73692584,
2.67071336,
-0.31034967
],
[
-0.80501848,
-1.12020228... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_420"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005293341229965820967911 | 10052933412299658209679115079885761129718474481465031751417265500383038824530573517411160012738684394157577685734917161799656065055372101001892910800158990 | 2025-04-16T15:42:34 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.658133 | [
[
0.95177587,
-0.03711866,
-1.96910943
],
[
-0.13969675,
-0.08189311,
1.25879785
],
[
-1.71767024,
1.5353769,
-1.66585486
],
[
0.12370881,
0.56907023,
0.06227348
],
[
1.06221131,
-0.41104927,
1.29222708
],
[
0.28791241,
-1.71204... | [] | null | null | null | null | null | null | 2.843035 | 1.250276 | null | CO_4125828451613552013528994 | 4125828451613552013528994735360936731362260524401885120965268385755523868737128379193951296911556482425050538806864758737693602196312550299163058880636889 | 8553589231937346378218707005345813231085130364215173802209874884633809217257495139615364450104657469435695860249211760051436078254202064732607062207628130 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.56140578,
-0.88037327,
0.41395568
],
[
0.02884091,
0.26390918,
0.9169744
],
[
-0.42128679,
1.28180358,
0.08571264
],
[
-0.23414576,
1.20246942,
-1.16392001
],
[
-1.31510158,
2.42925435,
0.60680594
],
[
0.87621504,
-0.9570864... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_356"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4975751619906112073278249 | 4975751619906112073278249179671379648480783001773185176596220419854324762577209831819229011618076091773940849903907992472603580763367080651781275791177682 | 2025-04-16T17:32:46 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.435294 | [
[
-0.37501371,
-2.34790137,
0.31183623
],
[
-0.50508128,
1.04600964,
-2.16720129
],
[
0.0895481,
-0.85978077,
0.4592228
],
[
-0.05182935,
0.20381942,
0.57975772
],
[
-0.49575089,
-1.40762798,
3.03163117
],
[
0.20182208,
0.683423... | [] | null | null | null | null | null | null | 3.379049 | 1.518826 | null | CO_7607063979281137188406532 | 7607063979281137188406532168679362454003946179311937871338327639675748296925592799819454210787692714537318067574909885184605671348885433196480805048655627 | 4385117151604032609846911286443923209416735912276043493845439637444312057027238146532122557619385817290612648309536034188123770544246701067514041468199508 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.27255468,
-0.62480433,
-0.68566069
],
[
-0.14229165,
0.67889954,
-0.33465312
],
[
0.3446462,
1.16422168,
0.89290882
],
[
0.63779904,
0.33388125,
1.78681226
],
[
0.45542187,
2.64568132,
1.05650175
],
[
-0.18612944,
-1.636848... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_53"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4965391469989690148153116 | 4965391469989690148153116828034321621664754858883118119860234181321027091103854281257982480697026739591221419472126575548727706383724744302089235698031229 | 2025-04-16T16:33:13 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.511035 | [
[
0.292744,
0.63836817,
3.23515244
],
[
2.0035721,
1.38878048,
1.41344996
],
[
-2.33410397,
-0.56648831,
-1.3714656
],
[
-0.00422458,
-0.72926034,
0.05280642
],
[
0.11764898,
-1.82057692,
-1.81972926
],
[
0.28648883,
0.19378475,... | [] | null | null | null | null | null | null | 3.310502 | 1.574867 | null | CO_1552545412514397367047498 | 1552545412514397367047498178274132570792223168700123223804113337949120406117860911839576376827921226264930277741289227925907024562868987189193147728329868 | 4100640143789582876059443612816314607838038366349912245260360467547610860105314438248683017355143711066341144597781138545901446090060224860412864485786710 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.03516199,
0.88196344,
0.2698662
],
[
0.01742948,
0.0439428,
0.84619571
],
[
-0.85204081,
-0.5951069,
0.08124689
],
[
-0.92485914,
-0.44149343,
-1.23865316
],
[
-1.90681359,
-1.40920378,
0.70970842
],
[
1.20142056,
1.02938217... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_109"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1010291634551205102890397 | 10102916345512051028903973729078338295844833814273779861433581998683829804515253429359375395765285002167520895421439783516749954865075440790876945203339330 | 2025-04-16T15:41:29 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.422177 | [
[
-0.77576194,
3.63465571,
-0.24906113
],
[
1.01621599,
-3.97972627,
0.54521279
],
[
0.78604023,
1.33224561,
0.14570108
],
[
-2.62812266,
0.45928668,
-0.1488908
],
[
0.94078646,
-0.55170999,
-0.20022121
],
[
1.25277753,
0.545009... | [] | null | null | null | null | null | null | 4.143449 | 1.602947 | null | CO_6042900055455461014739169 | 6042900055455461014739169362514595401640380206430826859284406935068574145992417445686831404505265264387024931715913984776306718519155146617792481809304003 | 5504752421864652704931445092092319921814915215763564717241475700964641980271773148867277501386520863517742113898503544236402605967310279970404037022036418 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.4953122,
1.24927834,
0.14137066
],
[
0.82111238,
-0.01631076,
0.25044575
],
[
-0.15462703,
-1.10553295,
0.16453588
],
[
-1.33496939,
-0.82806239,
0.05045466
],
[
0.28887784,
-2.4990149,
0.19592755
],
[
-0.76488042,
1.7473510... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_162"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4450782455246404613271219 | 4450782455246404613271219340305516535101021860139234545793038027887613013378720318786958209784634511006451760171840202274504787471812355802895913238064684 | 2025-04-16T21:13:40 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.252144 | [
[
1.74742274,
0.91201586,
-2.44525185
],
[
1.40471818,
3.18387086,
-0.89214308
],
[
-1.95580405,
-4.07425579,
0.59832178
],
[
-0.28130552,
1.41924195,
0.49858637
],
[
0.05007116,
0.96836011,
1.68220892
],
[
-1.20513255,
-0.30799... | [] | null | null | null | null | null | null | 4.558807 | 1.614859 | null | CO_1042518158145888841031357 | 10425181581458888410313574454267818589742379640274387804579070058210636384521486214301447642007495901789666516725801719324134805451832987309047494813666791 | 9851033077390771670198775728049952474998021094368806483848633073624750307074338452636012086581528819315408633196831009883435042720344016421438934736056443 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.43628625,
0.93941698,
-0.69069848
],
[
0.64332183,
0.48545888,
0.64281413
],
[
-0.18738903,
-0.41491502,
1.12335996
],
[
-1.0532547,
-1.16617227,
0.36897474
],
[
-0.15323088,
-0.98564685,
2.47152825
],
[
-0.43730501,
0.52634... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_1"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1013589943968380140224358 | 10135899439683801402243585662643740674736809272231601025262076215112885481823019313423294217741943688148617043319870644508644670068427481502485405401833636 | 2025-04-16T15:40:54 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.469181 | [
[
0.97957006,
-1.7771953,
-0.79322371
],
[
0.03270399,
-2.16171173,
-1.3983682
],
[
0.07909024,
-1.7918837,
-0.44335419
],
[
1.01937651,
2.38077715,
1.69730794
],
[
1.08160933,
1.76795999,
-0.91384639
],
[
-0.12017148,
2.0336308... | [] | null | null | null | null | null | null | 3.096463 | 1.679161 | null | CO_1196857068118692985532939 | 11968570681186929855329393444239325407199727779713194501955155371478446342167362814221306148189895190958842471700465694965517366744367499658729689857137531 | 12886889799735190626135257315945711176018216087385409169358040688270497187936734701253073215281754224211701910887159603334326153045181308698465109939007432 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.12074424,
-0.04776809,
-0.2466035
],
[
-0.17410595,
0.86938705,
0.39277797
],
[
1.1621675,
0.5651481,
0.52698477
],
[
1.72161166,
-0.56621628,
-0.01344444
],
[
2.02023015,
1.34477405,
1.4341057
],
[
-0.7678865,
-1.15815671,... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_450"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1014660096446787592369360 | 10146600964467875923693602533554400561716513494950858840337336055494259223880101957421393691656872358234416276697636699759129770953332045212820373628377765 | 2025-04-16T17:31:20 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.716642 | [
[
-0.10058057,
-2.41907103,
1.83852476
],
[
-0.1861263,
0.71394484,
-0.44285094
],
[
-0.18163208,
0.72681446,
1.40975701
],
[
0.37105256,
-0.15366836,
-1.49747357
],
[
-1.30292027,
-0.65243208,
-0.10159102
],
[
0.31442468,
-0.00... | [] | null | null | null | null | null | null | 3.040098 | 1.074195 | null | CO_3955567995102098313568261 | 3955567995102098313568261151477211745574240288858398795744273958992744319362935814736171906222643274350344742295023224325280014628063118101449394658852085 | 11111767487159282811892851252318976904957275672439755654292626858983977620773755119517072938112691604366030365067306902222933541698310069074665576121071061 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.63620101,
-0.87608885,
-0.01583666
],
[
0.03756738,
0.12980233,
-0.69146817
],
[
-0.57827285,
1.21024093,
-0.00090952
],
[
-0.8203188,
1.18032759,
1.25839562
],
[
-0.76582231,
2.51871049,
-0.74958259
],
[
0.53821984,
-0.9886... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_483"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1014369231570912195928211 | 10143692315709121959282111360123173660395889382780577814147790194660445809239157569628402982319797016867482881857777458581265419840336261314603105145953839 | 2025-04-16T16:10:44 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.299129 | [
[
0.95166633,
-0.67265973,
-0.95586186
],
[
-0.29546972,
-1.39390827,
-0.07361518
],
[
0.87680966,
1.33720955,
-0.09690245
],
[
-0.39554585,
-1.1211862,
-0.41769265
],
[
1.30287134,
0.36606163,
-1.2744113
],
[
-0.4125369,
-1.675... | [] | null | null | null | null | null | null | 3.12432 | 1.638797 | null | CO_1028348473039929185680801 | 10283484730399291856808010731498930587856460726450643737135600633672391051423109558656462752693373717985686873138058668362453747776031379226452185647979588 | 1027351648126247751606950190001464247897298898314393004881662831779720129663412769044935176187610175464683139050454773937555537885743365335825267523903742 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.35028551,
-0.77833571,
-0.45331653
],
[
0.69919583,
0.10391376,
-0.32801812
],
[
0.55272853,
1.10143142,
0.66221186
],
[
-0.45352057,
1.39588874,
1.35670822
],
[
1.7177585,
2.00709874,
0.76489051
],
[
-1.49161902,
-0.687252... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_408"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4480287514507145128515360 | 4480287514507145128515360458714979898400889590744469690580905036661924437264384055668557866174392768233124580010288398694751132364827263140553607867193577 | 2025-04-16T17:49:42 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.312782 | [
[
-0.58495982,
-0.44538062,
-0.99307064
],
[
1.90517424,
-0.42906581,
-0.86628031
],
[
-0.14686384,
-1.48760068,
-2.74752293
],
[
0.8786261,
1.57030882,
1.86578477
],
[
-2.3441573,
-0.18813058,
1.14173959
],
[
-1.97462948,
0.336... | [] | null | null | null | null | null | null | 3.127844 | 1.761829 | null | CO_6178162145067109122879921 | 6178162145067109122879921498548629163491854475086074349415486284332254072102103246269167435687172465283968212797501069748318707998022212062342635488939223 | 10462047259797333540195739487506849421560196116989796087797387638403243656086362227855059731881174805973271919755327218373974979557504555461025258107746147 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.0276788,
0.03694326,
0.60807848
],
[
-0.29501656,
-0.19501337,
-0.50944859
],
[
1.10840405,
0.23589377,
-0.53684191
],
[
1.57886578,
0.96886809,
0.30888366
],
[
2.09933735,
-0.25343351,
-1.70483652
],
[
-0.59106845,
0.72394... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_137"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1051814772793945687587756 | 10518147727939456875877562402006373103860868680958861362789301490774471752337377194909216864253118593845416539136971040609907618938696580284643974723509024 | 2025-04-16T16:07:30 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.473544 | [
[
-0.37062188,
1.66451435,
-0.51016222
],
[
0.12027681,
-0.70915838,
2.02219089
],
[
0.74291245,
-1.57077095,
-1.8252975
],
[
-0.33404429,
1.31845521,
1.00321129
],
[
0.78435467,
0.84616042,
-1.8284226
],
[
-0.10802179,
0.654070... | [] | null | null | null | null | null | null | 2.520109 | 1.600343 | null | CO_1190928732440950383701441 | 11909287324409503837014410862732593321778422340459784721542838679382877449908156723717837596784777497225445262751996847504921862109125060430080682342985847 | 5435567879436510852968835476102070845930410848287284494574682313672940606609507074530395873346813077421828606957135519072617323940733571933667659482608587 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.01912535,
0.50990621,
-1.00539327
],
[
0.13576522,
-0.54656912,
-0.20194353
],
[
0.22203713,
-0.40738206,
1.25766884
],
[
-0.09798503,
0.62583462,
1.83343942
],
[
0.80839074,
-1.6221172,
1.97919587
],
[
-0.27103425,
1.71240... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_173"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1052726370731278059002862 | 10527263707312780590028625870832828202438982047135694906537242086045546218341102024352164109676359273352337090377564748686947333260356756104845142246651890 | 2025-04-17T17:35:57 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.179252 | [
[
-0.40981325,
-1.18697308,
1.96822225
],
[
-0.12611103,
0.10927026,
-2.75733694
],
[
2.41073535,
-0.12830734,
2.35018373
],
[
-2.54770473,
0.08045582,
-0.35506946
],
[
0.06260974,
2.28084122,
0.90772188
],
[
-0.73901115,
0.1755... | [] | null | null | null | null | null | null | 3.755504 | 2.036312 | null | CO_7629156719904983490836882 | 7629156719904983490836882127774344814780643716356836464576976255306966419482118431009516420187235595332010683602635499736849247929001498407806188977581607 | 3711270004161548082920534875004460142654630659305785783936951094054474307009573169110362258707979235793143881968037375513382008832908300471975488754800785 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.09104855,
-0.28607331,
1.24676381
],
[
0.85196311,
0.02852388,
0.19336043
],
[
0.18912113,
0.6066997,
-0.99982755
],
[
-0.93775707,
1.07555236,
-0.94292145
],
[
1.11745916,
0.78257948,
-2.10901022
],
[
-1.19201428,
-0.006053... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_254"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4552959242635225347735320 | 4552959242635225347735320937602882750280532697323350937850733579213285654544748425849356040517225477095065427798914096789310918338230449166406393905550765 | 2025-04-16T17:16:57 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.573961 | [
[
-0.11012476,
-0.73944462,
-0.54537642
],
[
1.28412046,
0.32800091,
0.85759079
],
[
-1.5946611,
0.01453876,
1.26413235
],
[
-0.04835372,
-0.22242174,
0.50141218
],
[
2.32585824,
-0.47885263,
-0.30661248
],
[
1.79167036,
0.62806... | [] | null | null | null | null | null | null | 2.604068 | 1.405129 | null | CO_5981024409661482424941602 | 5981024409661482424941602208401344207199149259317551209974779752669942404852799751475710327453176245966267765307379810694219097621136526325879845379892640 | 3361770535323478208458872863766211838104453572412876940154005804124272925051299621269269790342395946610308757436678689505906222642485977131477815902393427 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.24722066,
0.42495707,
0.35095571
],
[
0.28156909,
0.25051074,
-0.63774223
],
[
-1.01865223,
-0.12138452,
-0.2879995
],
[
-1.3035929,
-0.41911799,
0.90223717
],
[
-2.15261175,
-0.07025481,
-1.27638933
],
[
1.01123195,
0.18484... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_160"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4557108494742928129466479 | 4557108494742928129466479309779685484941381295741131770528738778193266585375995690231664674215346925384498872396981943177509370013395728885479864654369425 | 2025-04-16T15:42:57 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.370603 | [
[
-0.59068109,
2.59710243,
0.77346037
],
[
0.20030112,
-1.4056067,
-0.24155098
],
[
0.6458044,
-1.4805731,
1.76585402
],
[
-0.58866908,
0.1053962,
-1.71059519
],
[
1.26706997,
1.74337335,
-1.039438
],
[
-1.0388893,
1.28702958,
... | [] | null | null | null | null | null | null | 3.134239 | 1.741659 | null | CO_5504176812160000042743784 | 5504176812160000042743784725295311652428106397277610221458250658711539922004213108409805366929513477881276525266266800591580257594380381903796342844659583 | 5141872149481107376468013161315086857957002876163330486219970430648757346490845186983757403282822894241118173840495112735032301319508781061978900497607272 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.42478573,
1.2084635,
0.43887997
],
[
0.42233642,
0.26302321,
0.89031372
],
[
0.66723108,
-0.84484564,
-0.00038395
],
[
0.40394075,
-0.82776198,
-1.19612039
],
[
1.22838241,
-2.16727316,
0.58766142
],
[
-0.94147371,
1.303523... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_42"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1054144711582629216521671 | 10541447115826292165216715208694045769103262880584649775481016408471568759987797475194159315811066730209379583259118735574129749442804956774849415641386277 | 2025-04-16T21:12:08 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.295899 | [
[
0.64352652,
-1.64434735,
-0.58534821
],
[
-2.27751596,
1.28791231,
1.39125122
],
[
0.50359724,
-0.0542125,
-1.85822272
],
[
-0.14983219,
-1.12527795,
0.65560539
],
[
1.12621667,
0.50846492,
-2.63403046
],
[
-1.66240717,
-0.306... | [] | null | null | null | null | null | null | 3.319848 | 1.723668 | null | CO_6658176574230092674568332 | 6658176574230092674568332679954126072199968746991581910146130632201906769347041620278696289647329747776990753286492515361508993413625245069644649645886428 | 6810081313603713670784025361051843764417607942356372225404586122943220661560503561841024874713548255656724331074873766224505854736756992339441185909639839 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.0686424,
-0.32441232,
-0.26744104
],
[
0.48084842,
0.84467633,
0.03424454
],
[
-0.8897467,
0.88426217,
0.60787957
],
[
-1.53948389,
-0.13305948,
0.86802111
],
[
-1.58500465,
2.21495387,
0.60402837
],
[
0.56736335,
-1.5448761... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_96"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1054497241268678193541386 | 10544972412686781935413864935141551426466208705264704042174678471621133884701861926416066921212400428383005247160573111688231099939832429965100991256488736 | 2025-04-16T21:38:17 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.383915 | [
[
-0.99755849,
-1.08330126,
1.12399776
],
[
2.46699318,
2.43244453,
0.64048876
],
[
0.25218907,
0.59292086,
-2.2163733
],
[
0.13001646,
-0.32275046,
0.61832416
],
[
0.7657426,
1.58780843,
1.65927702
],
[
-0.35653972,
-1.80854343... | [] | null | null | null | null | null | null | 3.523218 | 1.683566 | null | CO_1451254080688917716683495 | 1451254080688917716683495751849690632987090723112826543639840280297282017907538143024721292247516029023975233275381925751264312273667580789784211065667384 | 11681754481515940849263919474397758330479614641889605540243014180396075462193665081323931787059562278083973815452509933302155547492504889922392392462275916 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.25062504,
-0.83088831,
0.69516077
],
[
-0.44556858,
-0.14738957,
-0.43814093
],
[
0.28195266,
1.08425483,
-0.57964089
],
[
1.1397427,
1.53762338,
0.2042477
],
[
0.0557664,
1.88735197,
-1.87864732
],
[
0.67223718,
-0.5171685... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_385"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1017500219638186706530020 | 10175002196381867065300204601034141730727272283697097305714758080736811859588207553247996388437587873895968320385708073510928387397787722950971943913566552 | 2025-04-16T21:09:01 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.529425 | [
[
2.07458667,
-0.54551358,
1.87579718
],
[
-0.88661904,
0.57888807,
-0.40442817
],
[
-2.10970601,
-1.34311929,
-1.13450367
],
[
0.82328466,
0.08249481,
-0.1382707
],
[
1.285082,
1.43906333,
0.2889016
],
[
-0.5435272,
-0.15857497... | [] | null | null | null | null | null | null | 2.849581 | 1.296036 | null | CO_3665707704291003782277765 | 3665707704291003782277765645778274443102140572173807434637587075575153054858096598532553085525947754253401292291710954605642679372269626209290362347489428 | 11511494152649016716260104149048551654014053815740722458880545092032224413890299932897392327717487726751451423074407566646285345580120225312036395491793700 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.58553227,
0.04988927,
1.1479149
],
[
-0.62825074,
-0.06398466,
0.54578931
],
[
-0.67959786,
0.30087066,
-0.83932676
],
[
0.26304862,
0.70123123,
-1.5359229
],
[
-2.08106425,
0.07508914,
-1.48519187
],
[
1.72843636,
0.3342376... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_430"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1056168228625124474579436 | 10561682286251244745794361953563573262815178979549825634523987142164912670494383509918025097083683886562719697755272020161479384754743329475715246524550334 | 2025-04-16T18:22:11 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.287022 | [
[
-0.23091778,
2.36318372,
-5.34303802
],
[
0.70877374,
-3.32879968,
2.96076245
],
[
-0.58821407,
-0.59966771,
0.44878061
],
[
-0.01008746,
0.9540791,
-0.36351077
],
[
0.56932982,
0.14856264,
-0.80947161
],
[
-0.03189708,
-0.194... | [] | null | null | null | null | null | null | 5.846881 | 1.537139 | null | CO_1302924952340572328478688 | 13029249523405723284786883470162093468782362685869369629405094979308356968708604604334380004660870577043380893950163310259524846053078228574785012746213504 | 5386976555972606846646905833811360529991005898089365443580371888193329905189523527552392471974780474613456619785989908527162577199118214568278538647516743 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.01163548,
1.28926162,
-0.28753285
],
[
0.05004003,
0.63544997,
0.82925541
],
[
0.15373033,
-0.83232236,
0.82823268
],
[
0.19317878,
-1.53023417,
-0.2149046
],
[
0.19291936,
-1.64810389,
2.11568062
],
[
0.02739071,
0.71974359... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_308"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1018995754584819223968186 | 10189957545848192239681869547812351807315153353278479769080162101895380481966922416685505457639993803909819980664100698759145953094939263597841599725985680 | 2025-04-16T16:30:10 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.339339 | [
[
-0.16008057,
2.58883605,
-2.32798813
],
[
-0.07175828,
-0.39850872,
0.39048408
],
[
-0.23706663,
2.18113723,
0.1515763
],
[
-0.28688481,
-0.45150885,
0.79805818
],
[
-1.63876377,
-1.00535651,
-0.87465047
],
[
-0.47190953,
-1.8... | [] | null | null | null | null | null | null | 4.088903 | 1.824243 | null | CO_5612617629058461315365630 | 5612617629058461315365630324975096392838963742385069842188538952757358838144284680529889228605331202401986519166800449577424525405175412047815415455970819 | 3248784328994189053225237585259077531471402051611378948619529245840412180185597568462621244638597889082638788537453303898899755008500474583204148534465201 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.6303263,
-0.34424331,
-0.85183515
],
[
0.32076864,
0.87075961,
-0.1198227
],
[
-0.31326526,
0.74866731,
1.10450878
],
[
-0.56000784,
-0.41907806,
1.61905463
],
[
-0.86106596,
2.00025439,
1.85531771
],
[
0.3899997,
-1.4874641... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_185"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4632439100551938926020941 | 463243910055193892602094105979840721730973188189493591051613033448500078952422784288711557380956173707055464672271887845265253676201901117940836220970186 | 2025-04-16T16:25:53 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.031807 | [
[
0.60240387,
-0.21690776,
2.39163614
],
[
2.1845242,
0.07090073,
-2.68381311
],
[
-2.39787595,
1.77257401,
1.61405754
],
[
0.67501212,
-0.4981597,
-0.29803823
],
[
-0.7456381,
-2.3735285,
-2.62279478
],
[
-2.06290466,
-0.756310... | [] | null | null | null | null | null | null | 3.615061 | 2.020909 | null | CO_5315638008649231849492169 | 5315638008649231849492169913797112369049959996814239920540361686319855962325914396291653728690709568592794931580471193827030935370953873247520771619443431 | 12294140029841888854246635472392298242892230263584453895313900277051058778978204921117943003975282108562341399491826708791729350652980911509783336233523062 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.96239335,
-0.25245769,
0.6888946
],
[
0.10568654,
-0.5443151,
-0.06847233
],
[
1.05391451,
0.45026427,
-0.62083928
],
[
0.70853821,
1.65828926,
-0.42218076
],
[
2.38415876,
0.17148758,
-1.21024448
],
[
-1.16192835,
0.938241... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_354"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4632909625963858467045972 | 4632909625963858467045972264864181119608069089961050311121748990445103435662770369678151006185210142876220380081902306834492548574670412059504445670562214 | 2025-04-16T17:25:18 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.585676 | [
[
-1.42673521,
-1.47003015,
-0.64017259
],
[
-0.26107094,
-1.59917275,
0.08220208
],
[
2.90965058,
-2.15218074,
-0.52075871
],
[
-1.03665325,
3.35521572,
0.22291771
],
[
-0.99419866,
0.7093752,
-0.03297317
],
[
-0.38807289,
0.74... | [] | null | null | null | null | null | null | 3.656383 | 1.433472 | null | CO_5865895097083333815319988 | 5865895097083333815319988537412054429157796453953841305518539059590349740917291108461922316307394161324808945546946624179449273222542422600048019689053332 | 504739704393997397787825512092330361837366130716170051229424036612056560690955029146913289023569466048909377302076939748615584899178617355564742622543876 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.79386893,
-0.44146351,
-0.32565044
],
[
0.3944926,
-0.55264052,
0.37262836
],
[
0.96844953,
0.67522106,
0.7767852
],
[
0.43049815,
1.73929064,
0.52037551
],
[
2.42721646,
0.65111095,
1.24631403
],
[
-1.41016506,
0.68378861,... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_45"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1059828874785268259750733 | 10598288747852682597507336329057005083486470159951199814518577186899579922041824980429213556038107445798865772639281057843775090672999241355917312107730104 | 2025-04-16T18:34:37 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.464655 | [
[
-0.55824347,
0.96592339,
-0.57119017
],
[
-0.09690338,
-0.47405616,
0.96385032
],
[
-0.7984946,
-0.09800208,
-0.88378383
],
[
-0.03334626,
0.34869576,
0.23685353
],
[
-0.21386066,
0.06575398,
0.3753496
],
[
-0.91597533,
-0.549... | [] | null | null | null | null | null | null | 2.691892 | 1.003826 | null | CO_8305319545393298340521572 | 8305319545393298340521572370667468498611104156359312889086598130729709269703710258070203690353034944249761250169712145403737989946680677185937765846199199 | 2731315658071910834085308101960610258009254672057252048613670569317066725873425500471074799279442429182290380723881604805158345059386215439525650041125476 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.03085306,
0.58492853,
-0.16714484
],
[
-0.3375826,
-0.50107461,
0.31344828
],
[
1.11129659,
-0.40423638,
0.44586932
],
[
1.79923763,
0.42472812,
-0.18450047
],
[
1.70860934,
-1.38272666,
1.38892518
],
[
-0.45812757,
1.73486... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_46"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1060018877240535191758617 | 1060018877240535191758617353857325720867243522522650680214736470668659365449042265429831187074787588490197635095236178276224505831512309264323602412011060 | 2025-04-16T17:25:54 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.596224 | [
[
-2.426493,
-0.28155732,
-2.10035638
],
[
-0.51015538,
-1.31099804,
-0.95669473
],
[
0.20780224,
-0.36664878,
0.77371975
],
[
1.59122666,
2.09796336,
-0.42437647
],
[
-0.35581169,
-0.47478485,
0.74545431
],
[
2.11058363,
0.9681... | [] | null | null | null | null | null | null | 3.453196 | 1.303103 | null | CO_1190980604444972353724627 | 11909806044449723537246278887094874049984504148325683512167126937228062164891754549707709011059327660530539049267682442409419738408042038043732287099251685 | 4835451844949775231780344013867824778094980066156398191594714759732425527430408625232538227020255286913610411951539943128855734330052333514235799808413646 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.21844414,
-0.6647864,
1.02141457
],
[
-0.34839666,
-0.26404018,
-0.3576515
],
[
0.34801291,
0.80056327,
-0.84937352
],
[
1.14997864,
1.4417319,
-0.04807746
],
[
0.28308848,
1.35291765,
-2.21710347
],
[
0.55697107,
-0.110326... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_188"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1019564808538043957939686 | 10195648085380439579396866057030807150539831472278622621275595853933662596404101486753702198082592298055321481115208401884515478257139833678394139024460316 | 2025-04-16T20:33:59 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.478674 | [
[
0.61690203,
-1.44103473,
-1.80230028
],
[
0.1663551,
2.06742668,
-1.09797843
],
[
2.50603025,
-0.06234766,
0.44665101
],
[
-0.83491808,
-0.8498979,
0.59960917
],
[
0.27576208,
1.63756635,
0.63022369
],
[
-0.42861702,
-0.077054... | [] | null | null | null | null | null | null | 2.546286 | 1.549464 | null | CO_1270276938995497835941446 | 12702769389954978359414461282373759584907742725027562840911621552287314071085040153259040368507591498783074951989132336880983210487968187893524426397403218 | 10168244555018172774466696548653256860379239448815582184206040445267685028058128592696935955248937532772521709657129033054443351210987826868647034191624678 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.57716093,
0.7924348,
-0.70274298
],
[
-0.58302122,
-0.19843843,
0.37913937
],
[
0.52822667,
-0.44035591,
1.10593264
],
[
1.73304804,
0.1440075,
0.88102017
],
[
0.54590537,
-1.41718219,
2.23063443
],
[
0.46177782,
1.40792672... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_256"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4663866585244044763278600 | 4663866585244044763278600684280939286698104575833834894113204173149613606633012781841550405579325529594586945464149217771954902772741575683706094849978229 | 2025-04-17T18:48:22 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.508332 | [
[
-0.07977359,
-0.63937429,
-0.59165225
],
[
-0.40189544,
2.22235418,
0.06227143
],
[
0.78838264,
-1.21007034,
0.96149149
],
[
-2.21492354,
0.33484508,
-0.81948707
],
[
-0.32728164,
0.35162643,
-0.13426859
],
[
-0.29048247,
0.50... | [] | null | null | null | null | null | null | 2.385281 | 1.253444 | null | CO_4374875947648470937899371 | 4374875947648470937899371899845978049830144977682988798674618140847595386619810225463934755489247689191691090058053527875084258466811206308649301482209734 | 11373809544417462908088231014612436161077158449557048345360484776602880001028063777984618871087441681630207397963656174049421265488888264924354956364528234 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.06940111,
-0.40154055,
0.46670419
],
[
-0.22206094,
-0.50931002,
-0.12913246
],
[
-1.00377745,
0.64832396,
-0.26449739
],
[
-0.53529361,
1.81250902,
0.15513083
],
[
-2.36327476,
0.5089986,
-0.82171149
],
[
1.62837335,
0.6608... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_15"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1061683492022915453177643 | 10616834920229154531776437795771888496309207976161732059206703849554043819349130108194147071557913074662417098192258729499081942825743500281344212618898593 | 2025-04-16T18:44:29 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.554717 | [
[
0.53797625,
1.62423754,
3.167028
],
[
-0.32001619,
-0.06201114,
-0.55645189
],
[
-0.63944011,
0.51236279,
-0.9503699
],
[
0.57306369,
-0.82665272,
-0.51885783
],
[
1.59142309,
-0.25460585,
0.87840687
],
[
0.48147039,
-1.112195... | [] | null | null | null | null | null | null | 3.599671 | 1.298609 | null | CO_2741644920010402793463558 | 2741644920010402793463558471219181350101373444953494189582881391854884285042784487558921003479202144236080645907696773594236972265543400027203681292560388 | 3053447139602286089486275951737942707791535537212421837752578439948644278180698688906520453672300270939607910749332070523187910279668404045842932135377073 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.0773315,
-0.79700385,
0.91765146
],
[
-0.01531304,
0.63252546,
0.7680591
],
[
0.07317936,
1.1881932,
-0.4726845
],
[
0.32726872,
0.42616832,
-1.52041361
],
[
-0.15881826,
2.63347579,
-0.87572349
],
[
0.11877589,
-1.62156061,... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_206"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1061035235115899253267921 | 10610352351158992532679213106191156840068415476398942802550604966506929209126501142161438994138178939819288571125756327909323693255816610502652463453206674 | 2025-04-16T18:46:05 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.421957 | [
[
-0.89915108,
1.06920732,
-0.39016602
],
[
-0.51990269,
-0.14920357,
0.7737881
],
[
-0.09678499,
-1.31137452,
-1.83907382
],
[
-0.52849464,
0.6675944,
-0.00675654
],
[
-0.55126878,
1.26288079,
1.46618607
],
[
0.40723724,
0.1164... | [] | null | null | null | null | null | null | 2.26081 | 1.135906 | null | CO_1300808893165428424502791 | 13008088931654284245027918390468277002421549228023915229424795898153548370860457650780844433071741877373280136717015262508996632734823420830759316830093086 | 11326956242429969026032098973077449943105841463043453183224335267209718561271186103673789060039875373746385519844663286687855240640602713060134643676391600 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.28832041,
1.26863432,
0.35197858
],
[
0.75351751,
0.39512667,
0.48371463
],
[
0.60468303,
-0.92925923,
0.04080635
],
[
-0.41491821,
-1.37266349,
-0.55488621
],
[
1.78942681,
-1.84945674,
0.02480524
],
[
-1.34840406,
1.02729... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_143"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1061156928161745273890638 | 10611569281617452738906381612291085450894451472238997800785822015288487318439703458124102236872038099998944172384082135761104389594388355353655803077002075 | 2025-04-16T20:56:38 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.461687 | [
[
-0.36136648,
0.44311115,
2.17171718
],
[
0.07630797,
0.03557754,
-0.54415167
],
[
-0.17670222,
0.19058067,
1.00907054
],
[
-0.03190106,
-0.27352657,
-0.96740072
],
[
-1.42971904,
-2.5439187,
1.28303728
],
[
-0.13118132,
0.3418... | [] | null | null | null | null | null | null | 3.187758 | 1.45318 | null | CO_8410230990108409738417878 | 8410230990108409738417878332220418935326909611617591405775971403889971397689763240820921067091931412190041808985136004232020355378665988723910171169793158 | 10757191047304928383251167153508447740905540986897099791091218413792805121074399480163376930955520823561127561844967888902954640869675673461686637543739985 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.20695514,
-1.05436599,
0.36866242
],
[
-0.08187219,
0.28224897,
0.89970847
],
[
-0.12818177,
1.38210678,
0.058721
],
[
-0.07202049,
1.22331645,
-1.24056803
],
[
-0.32804676,
2.83027249,
0.49933433
],
[
0.36218141,
-1.3264007... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_14"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1020133731933738192214715 | 1020133731933738192214715844246351188453894103750689003335251002649264020710091526972006595282914712930831097712248267779169175456372925672582617075543393 | 2025-04-16T15:46:01 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.393882 | [
[
-0.81151346,
0.91144846,
-0.89155331
],
[
-2.44833992,
-2.16419855,
0.54537384
],
[
2.22870083,
1.44977747,
0.40889739
],
[
-2.50445665,
-0.23501095,
-0.92679183
],
[
-0.22780174,
1.3290443,
1.15038454
],
[
0.90977804,
0.20863... | [] | null | null | null | null | null | null | 3.312938 | 1.61052 | null | CO_1244135557363737226332248 | 12441355573637372263322480417957438782759693218932067773566620265899189308846204058011984724380047373429446853654081574418774182800882856202110680950818743 | 7556727980611529612732643794902088959811598178305908395691811570733146190224455704164996309578224883340303600718273648201165076715047170902677054637764973 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.2830721,
-0.76702369,
0.86183697
],
[
0.73306568,
0.14793467,
0.56935842
],
[
0.57926724,
1.09026929,
-0.44863893
],
[
-0.41462598,
1.36339735,
-1.10532274
],
[
1.83825303,
1.8755854,
-0.68116266
],
[
-1.52436719,
-0.557687... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_241"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4677921268946132612859098 | 4677921268946132612859098632580791117128407499256965214064760392260493230026772271281413187036287936582679493207507212144312371023617760343952944765665136 | 2025-04-17T18:06:06 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.273283 | [
[
0.85905477,
-0.20623564,
0.21051141
],
[
-1.87002745,
1.65414844,
1.18863643
],
[
-0.63290601,
-0.5315964,
-0.83888735
],
[
-0.03185974,
0.00525783,
0.08344057
],
[
-0.05729874,
0.99942633,
0.81780837
],
[
0.3707184,
-0.528170... | [] | null | null | null | null | null | null | 5.120075 | 1.537075 | null | CO_5276210401669163331760439 | 5276210401669163331760439975816135958507761976154111641623338515280802984756692048186186404384918401484985547469855875974995148370399135215096502716852986 | 11333323591712306080677432642636385136165615665500872531256440999954400513899107983134997556921650236214476321803263800227056422038192245990419463484860186 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.47299803,
0.45106152,
1.19032468
],
[
0.71577977,
-0.30202387,
0.02637503
],
[
-0.24544358,
-0.28242989,
-1.05108818
],
[
-1.26296509,
0.43940758,
-0.98665233
],
[
-0.0138571,
-1.22424214,
-2.27590522
],
[
-0.61368867,
1.172... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_477"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4686405626436948262045712 | 4686405626436948262045712632444683779502674227713335875736930457099540914233187774969786728781079092302938789248469102613714884450072945772844903516075385 | 2025-04-16T21:12:08 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.342205 | [
[
-0.07088914,
-0.3586187,
-0.49090744
],
[
0.58229736,
0.55424696,
-0.77388041
],
[
1.33707051,
-0.825132,
2.47505895
],
[
-2.09541425,
-0.21855061,
0.05635501
],
[
-2.2302219,
0.60391386,
-0.85649299
],
[
0.26931872,
0.4439080... | [] | null | null | null | null | null | null | 3.564035 | 1.66013 | null | CO_1149862294993088332942900 | 11498622949930883329429005675985158043251727008255216512990376252030776666079141786113456357713718782748559697672126691736756403964627576906224383404960219 | 13211942693014061737360249614273929647736015168027590857246490402579802004220616078237673797517112082057582156142705832086031979021727507648463744440441150 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.71403091,
0.33089462,
-0.89656491
],
[
-0.53818568,
-0.03286931,
-0.27531949
],
[
-0.71052487,
0.01117627,
1.0574652
],
[
0.33031314,
0.22326622,
1.92772797
],
[
-1.96052251,
-0.26600358,
1.80715123
],
[
1.7830619,
0.3291425... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_295"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4718386226306388771619269 | 4718386226306388771619269377995002653851456895037577803977029522916930338641651879353339257591299117914964691018148883875508405200568446443639010404209178 | 2025-04-16T22:03:29 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.228883 | [
[
0.25677331,
-0.8273775,
-0.86571483
],
[
-1.36718937,
0.76234555,
0.54204653
],
[
2.03941058,
-1.66346829,
-1.37388167
],
[
-2.37360815,
1.49324389,
0.02748189
],
[
0.58630756,
0.25670329,
3.04732449
],
[
-0.9155981,
1.1601258... | [] | null | null | null | null | null | null | 3.964305 | 1.806927 | null | CO_6611316071488522286578791 | 6611316071488522286578791391658641786763201936148938042831747541229432079204844981407452009360824451299465821912251801798871916501195004194911370740394845 | 13337010836827655274225735387884951066278660232457268022304516827340022740271326559347142951715457010211748174592582926358309241564869250239611028561130026 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.55514247,
0.64406037,
1.11555906
],
[
0.767528,
-0.15673872,
0.00967196
],
[
-0.3043554,
-0.32290038,
-0.92991338
],
[
-1.23428919,
0.44914478,
-1.04813857
],
[
-0.17580652,
-1.5935761,
-1.79313987
],
[
-0.48426163,
1.425386... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_378"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4746640478980118124852038 | 4746640478980118124852038905107688325394543096136054228047076632494988006468975911415861270757663392061874998636611426360076362419814795506661462139709738 | 2025-04-16T17:54:28 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.305214 | [
[
0.33915901,
1.57729325,
0.97317645
],
[
-0.63736687,
-0.08046657,
-0.78708991
],
[
-1.3225878,
-0.4100886,
1.48941882
],
[
1.81540227,
1.36940742,
-0.53541352
],
[
1.33329492,
1.50237536,
-2.01956446
],
[
-0.00762456,
0.037497... | [] | null | null | null | null | null | null | 3.531545 | 1.682449 | null | CO_1880198382339270317315770 | 1880198382339270317315770286105063251197206640773760601309275945016177388124043491366739008832669295412408324982976707735841472165330651871620181943422469 | 6611607242104537045867533883748777203469605342480480928418918151545402468963933679830595834750990707296490846453499138683973997497712283335611595216950147 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.13219959,
0.2627695,
1.29431943
],
[
-0.44491314,
-0.43962395,
0.16388142
],
[
0.15913516,
-0.09449024,
-1.11525821
],
[
0.990195,
0.80608073,
-1.16568996
],
[
-0.3182871,
-0.78075085,
-2.33784387
],
[
0.84599549,
1.1906933... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_82"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1067546464458741134399439 | 10675464644587411343994395303199801914968295844704976668234388542288403778433462079225785306399815533810392273942433149318107651065977249990381285119402457 | 2025-04-16T18:41:33 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.471578 | [
[
-1.24151079,
-3.77043547,
2.46209847
],
[
0.59855639,
4.16160764,
-2.56647748
],
[
2.18190039,
0.48748809,
-0.63158135
],
[
-0.64035163,
-0.29246895,
0.53912264
],
[
-0.53791039,
-0.83962697,
0.49391272
],
[
0.94069717,
0.0767... | [] | null | null | null | null | null | null | 4.925856 | 1.381331 | null | CO_4358878669231235121796240 | 4358878669231235121796240175397827048130782721576639399893446937560922936793256506613052207159432591696975213483216863004256673809558072305778941127698920 | 11285670195407433557220430319034227644199733313648266658168460278213724963052225167822614763637303874959042003530594849202585516872220074094153314437033064 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.6055261,
-0.68064952,
0.8556088
],
[
0.71793315,
0.45838998,
0.23464607
],
[
-0.37338751,
1.11740775,
-0.51372312
],
[
-1.47543308,
0.60180376,
-0.72147357
],
[
0.06973351,
2.439333,
-1.20775039
],
[
-0.61584436,
-1.25226495... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_242"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1024414901125282997186865 | 10244149011252829971868657347708713030370005531046605824467974356563839927278623747655100196478702314003768189609630757513515040354912271052206548686056396 | 2025-04-16T16:42:47 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.44166 | [
[
-1.18217507,
-4.2050261,
1.1538725
],
[
-0.8923825,
2.08125317,
-0.35289635
],
[
1.25723495,
0.06469226,
-0.36534867
],
[
-2.30793239,
-0.01218938,
0.39411877
],
[
-0.66947078,
-0.03416785,
0.29691451
],
[
0.98029098,
-0.85179... | [] | null | null | null | null | null | null | 4.517876 | 1.694502 | null | CO_6409277805473398735781907 | 6409277805473398735781907805288334477779826523739127955476286047127757983605816212571383076961538084921737817823413869947110987166478844699933467494422944 | 5935555042862337755312801347429129864560108083858737727296213296803533323168140878986961537937901188630193443719486049068972659652923833957403407938803196 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.3918482,
-0.93438773,
0.33081516
],
[
0.84217241,
0.26955758,
0.01527526
],
[
-0.07954631,
1.37137503,
-0.11076801
],
[
-1.23506979,
1.29369708,
0.28071191
],
[
0.42728694,
2.63320693,
-0.73054838
],
[
-0.91841867,
-1.193667... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_467"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1025731673960481525647167 | 10257316739604815256471670959001520436284208162132664725906809474314165008774945631886133841227944840744876418859437502793627016495107620651751275389148343 | 2025-04-16T21:12:08 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.519841 | [
[
1.94228754,
1.67028787,
0.2307853
],
[
0.7417387,
-0.77732229,
-0.40854777
],
[
-1.02564741,
1.14267239,
1.1134571
],
[
0.69987761,
-0.7897069,
-0.4980658
],
[
2.06729677,
0.59807022,
0.25319411
],
[
0.26393797,
-1.50151836,
... | [] | null | null | null | null | null | null | 2.572082 | 1.299617 | null | CO_2741662152427210836591006 | 2741662152427210836591006308046821307093952001841413113621958885634352777773195056920188895370216776868336362692246581629908650179777336521358750854572235 | 5989307700029822388056952813925397415603934848642251169379836808064267922363067671409284107872709164506918837731680141384361612981540872428928013239565041 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.56581418,
1.19721516,
0.05498195
],
[
-0.65792965,
-0.12434866,
0.34871735
],
[
0.5170461,
-0.97523253,
0.32873202
],
[
1.62814605,
-0.40365897,
0.42721136
],
[
0.31476459,
-2.47067893,
0.25387628
],
[
0.58624911,
1.9142149... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_338"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4797511626004771183623049 | 4797511626004771183623049412902203775087474159737304339109448097113377387464182237734554971429416748890697774646658854379292859495066589663501426290967489 | 2025-04-16T21:37:22 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,390.936259 | [
[
-0.53109362,
-2.37383112,
1.59519043
],
[
-0.40288117,
1.70422271,
-0.76446841
],
[
2.06975735,
-2.09325222,
-1.77647554
],
[
-1.59999757,
1.99939837,
1.90597665
],
[
-0.02532905,
1.18529971,
1.7778279
],
[
0.50466005,
2.21672... | [] | null | null | null | null | null | null | 3.438236 | 2.140926 | null | CO_6729135327121212370116668 | 672913532712121237011666843264484120135776515243795549594169807171306569672880779387533839176623220986748860287651359629230431464347184622970681604288232 | 8226775028559084747907733293072846012829032508865682434660864601996547095732303057862553348930859791169782880105983235209435906223093682629035803443700682 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.58462588,
-0.56007432,
-0.70958103
],
[
0.14799979,
-0.39802275,
0.6460803
],
[
-0.39884945,
0.8241371,
1.04144903
],
[
-0.29394978,
1.94595116,
0.38881275
],
[
-0.90931436,
0.81750305,
2.36823194
],
[
0.50804739,
0.34338541... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_3"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4516308175854308631767310 | 4516308175854308631767310120599113671994172340644079303180740080314855578594656679551607321281597871499459863820475391308216588165877768558724663392723011 | 2025-04-16T20:19:02 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.468952 | [
[
-0.11675932,
1.4445188,
0.41910593
],
[
1.63103226,
-1.31399854,
-2.01035979
],
[
-2.2482067,
-0.88295095,
0.8577546
],
[
-1.09814154,
0.60972936,
1.69697684
],
[
0.96395043,
0.22892649,
0.45354835
],
[
-0.55216011,
-1.0810919... | [] | null | null | null | null | null | null | 2.903172 | 1.589386 | null | CO_9665369523414605387123835 | 9665369523414605387123835267656176042196757539741172665782817069061058724137189426503033548670381989544274418094228626918183013202661553643549897268716445 | 10446448382031289731725797383653465837637453868939715687648811741566707266692120986181843011457603905846847626665594157541230859819674176643879865664205642 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.11398435,
0.60630567,
-0.42982899
],
[
0.0247677,
0.7643144,
0.56392885
],
[
-0.92835935,
-0.17653745,
0.70828963
],
[
-1.04946575,
-1.29849503,
-0.03445043
],
[
-2.07613313,
-0.0531838,
1.69298687
],
[
1.23052814,
-0.259942... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_495"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1026744568613591046814285 | 10267445686135910468142859390469201087840299870487607047018215550166005753795388610775411244186734950366359422508285283025873462962434527517340842596933774 | 2025-04-16T21:09:01 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.142489 | [
[
-0.69675963,
-1.18291393,
0.57746406
],
[
-0.44232071,
0.43174804,
1.17578176
],
[
0.95304126,
-0.93476308,
-0.02875253
],
[
-0.30819436,
1.11889168,
-1.12515535
],
[
-0.1777409,
-0.53486641,
1.96435339
],
[
-1.79096312,
0.988... | [] | null | null | null | null | null | null | 4.832911 | 1.962532 | null | CO_8017361579795907382552721 | 8017361579795907382552721795844198841199791634534798238549161734537408949902628887494248523412632862575660207513933655843204398742984701456504746594148670 | 4321811442492325620042379325074885024137393630842513058693058984323628941429723872792119338517517533873498140327907895971330607538204627791327470198559723 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.67926902,
0.74627244,
0.93186764
],
[
0.15082833,
-0.33931067,
0.70815324
],
[
0.86749051,
-0.49667936,
-0.5020242
],
[
0.9162937,
0.38104665,
-1.36829484
],
[
1.55200547,
-1.82568649,
-0.74710245
],
[
-0.71438026,
1.771646... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_352"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1075676595922780675922310 | 10756765959227806759223105147296008321352774868258838833122760649636151513796123792189127061681243274355032032958260596669414493958413386391143150749817009 | 2025-04-16T21:23:51 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.280511 | [
[
-0.41804512,
-1.27106344,
-1.09261069
],
[
-0.43208211,
0.53728837,
-0.84297622
],
[
0.15687001,
-1.51138401,
-0.78529642
],
[
0.73654966,
-0.04541617,
0.31321279
],
[
0.800634,
2.33353273,
0.26526305
],
[
0.96823426,
1.031981... | [] | null | null | null | null | null | null | 2.692836 | 1.521236 | null | CO_3777686757043447403395819 | 3777686757043447403395819416431693030061926055724476412148476483525195348628261075642081147320542686854033637722589117164415598623220776720553866952185333 | 4306967455733044317567531664965609693194701562112974187478281051342116358172722296709618791762629956543403600260512644541531085629132758803919637897980646 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.62990569,
1.19020441,
-0.04830966
],
[
-0.09292077,
-0.07270888,
-0.4984064
],
[
0.80308893,
-0.80906759,
0.19704971
],
[
1.28245482,
-0.54458094,
1.39981181
],
[
1.27367046,
-2.15655075,
-0.33559919
],
[
-0.463613,
1.63207... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_202"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1075033816506704501826689 | 10750338165067045018266891014056147125991235700252933841408470492308769729826469492847605302783774136138511933817918701392559176093938000929389172010741565 | 2025-04-16T18:54:58 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.242472 | [
[
-0.31417601,
-2.53095186,
-2.17403827
],
[
-0.04214484,
0.52208181,
-1.81928637
],
[
-0.81021716,
-0.52050444,
3.52347924
],
[
0.69946314,
-0.57796005,
0.26460944
],
[
0.84271977,
0.32139982,
-1.54086461
],
[
0.58270266,
2.449... | [] | null | null | null | null | null | null | 4.309216 | 1.902536 | null | CO_1118114633608715962631077 | 11181146336087159626310771163052246057972564294635744424708041094595071283488976639810187322795091675765084023013155015903221371945057550081069881834897399 | 9934046598334074139299715389591059272711269201158324126992316474402153849318955626884877133983328464710000828070649882748462359773866870424305648095782509 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.03366502,
1.23083535,
-0.51727848
],
[
-0.05969745,
-0.19731882,
-0.54422152
],
[
0.14326201,
-0.95684825,
0.53097671
],
[
0.20633083,
-0.37507539,
1.73858501
],
[
0.08190346,
-2.45078402,
0.61780943
],
[
0.17131694,
1.7977... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_427"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1076556732679513783703299 | 10765567326795137837032995580834184206488077856123423585445149140021409257779707957730554837470957708585716057046450730146669781980880955974628483474363444 | 2025-04-16T17:25:54 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.393997 | [
[
0.36745986,
0.49018799,
3.35081226
],
[
-0.60085626,
1.00029006,
-0.49327125
],
[
-0.63743357,
0.37643684,
-0.7265639
],
[
-1.87139482,
1.80541485,
0.42745548
],
[
0.74499966,
-0.80970031,
0.23309532
],
[
0.32456608,
-0.809753... | [] | null | null | null | null | null | null | 3.406355 | 1.498929 | null | CO_1272394041285748801966183 | 12723940412857488019661836727189806134267135896952254972612671472243088301325308641774279913323301507979270100451676782284875573566236996826559153374809481 | 11307879594227750068753531746753171637810350470121883895032410620904178516735209170863938838836142794480614340223058711614414969039869486943670159287992203 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.97790741,
-0.67647745,
0.32514754
],
[
0.04418651,
0.20478591,
0.96682205
],
[
-0.76374708,
0.95252131,
0.12960617
],
[
-0.72416848,
0.72537761,
-1.19095036
],
[
-1.80563274,
2.00559161,
0.48652005
],
[
1.10757084,
-0.873417... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_207"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1077452149108905478011366 | 10774521491089054780113661649392391047893584843458968865439862087570276338551375017342102890393321416811713069137672719188303465216630365771503382492102457 | 2025-04-16T18:49:16 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.556648 | [
[
1.14347168,
0.95893651,
-1.49514043
],
[
-0.75397593,
-1.23104399,
0.73888369
],
[
0.44965758,
1.14978322,
1.08560559
],
[
0.12863567,
-0.35999549,
-0.2396874
],
[
-1.07746793,
1.75347638,
-1.26237936
],
[
-0.04623649,
-0.5739... | [] | null | null | null | null | null | null | 2.414377 | 1.206041 | null | CO_1616418197396690774817176 | 1616418197396690774817176532286957440349552468359121123008159324835893214159486627329544001938175723836419370775413902110711094213209462403711548664637463 | 8328850750763956769863182175043341897308211017203378077383459955673487854339269117466715250675479930850730770071618488456239390491769821365972081961628686 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.77285342,
0.60234903,
-0.70685741
],
[
0.63717128,
-0.30173355,
0.2898222
],
[
-0.61703391,
-0.4279341,
0.98476096
],
[
-1.55522784,
0.3937113,
0.7768395
],
[
-0.71368201,
-1.38445953,
2.16275108
],
[
-0.12438528,
1.53446524... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_55"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5103459613723997363628255 | 5103459613723997363628255565076535525822226182618256783495089686140708605578575886503750903518574974410484069384172487101600140675730269193018422884015204 | 2025-04-16T18:08:36 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.363715 | [
[
-0.65604178,
-0.69510202,
0.80101001
],
[
1.46145073,
-0.78713315,
0.59843481
],
[
-0.66705967,
0.11685266,
-0.51542348
],
[
-0.74532212,
0.4373706,
0.52953306
],
[
-0.70606922,
-1.69582706,
-1.97598188
],
[
-0.22590891,
-0.57... | [] | null | null | null | null | null | null | 2.768198 | 1.416155 | null | CO_3599367434655945516823000 | 3599367434655945516823000072619673964804137950168620693811434741019005860016401799247043836891440413663863608657309200945281541597304358481675913876986185 | 8677790916732764669441674284410719089303504892635496121297195282325239640364339922313042677666636316674778954084374715344608542031519358467610035923493871 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.13842209,
-0.44830476,
0.07997619
],
[
0.25561051,
0.48366839,
-0.54890348
],
[
-0.94528559,
0.80294799,
-0.01139173
],
[
-1.57483024,
0.08180341,
0.88983087
],
[
-1.69723142,
1.96999943,
-0.47658517
],
[
0.75565504,
-1.1341... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_459"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1080847962152500317830645 | 10808479621525003178306456772491954617150537864190608503921710379528037481814145446961538940481774802208703012789412948415487478234520566929391272300295788 | 2025-04-16T15:45:08 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.374302 | [
[
0.75633538,
-0.94008404,
0.03749553
],
[
-2.63169107,
-3.88641312,
-0.7251457
],
[
1.98161597,
2.76508287,
-0.07679979
],
[
0.49588575,
0.63196787,
0.39500861
],
[
-0.45811507,
0.78819995,
-0.66943633
],
[
-0.70009382,
1.52410... | [] | null | null | null | null | null | null | 4.749299 | 1.665246 | null | CO_2006805302375090358223940 | 2006805302375090358223940273545271705233364485860392805974374464480148188938522132370353911737569808464317144315437965520790278240767979888597907965787576 | 2710464507304387933121229339619384677284813276374352825888454659780575466872998465749755323266829018839689179076606579195352888561189270025443538475483740 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.66446342,
-0.69533837,
-0.40190964
],
[
0.32762578,
-0.31607346,
0.61596671
],
[
0.76703658,
0.9115726,
0.77022063
],
[
0.39104127,
1.95018449,
0.02098659
],
[
1.9114716,
1.14839895,
1.72633209
],
[
-0.99705827,
0.10613278,... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_106"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5167903680308303534632517 | 5167903680308303534632517864386053901266929524371377393702407353937847403523204868896590521851006107486113475053556376984819294552822679873447892057351070 | 2025-04-16T22:03:29 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.33336 | [
[
-0.50708455,
0.32569434,
0.86145152
],
[
-1.90926648,
-0.51614571,
2.42373666
],
[
-1.10861233,
2.11054293,
-0.59848679
],
[
1.34847029,
-1.54430914,
-0.15162024
],
[
-1.9133867,
-1.22753336,
1.02848912
],
[
-0.49173249,
-0.07... | [] | null | null | null | null | null | null | 3.375222 | 1.685584 | null | CO_7311890882802313329497704 | 7311890882802313329497704905052169428361436966510190972335426734817328845881000442122063325170891668871874142624753030605336824868888227470060272844081048 | 2011891071323853692592394059619988377364548674859058814093180064262319502411622306036093733065767899026019448896367973904262063590525016340061329449358847 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.08176263,
-0.53071338,
1.1176294
],
[
-0.54950629,
0.49203206,
0.30606416
],
[
0.08190189,
0.92435366,
-0.87719644
],
[
1.15762167,
0.53940529,
-1.32417525
],
[
-0.63104645,
2.08973151,
-1.56120157
],
[
1.01233715,
-1.21817... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_81"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5164153017166154161294183 | 5164153017166154161294183281313200282899395969581513770825931061842941065904875759993785430271872098542224537519828363636934411214458506237527909438910714 | 2025-04-16T17:10:24 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.232619 | [
[
0.01809587,
0.34184001,
-0.62006416
],
[
0.0830513,
-3.10966004,
-1.81977919
],
[
-1.4163809,
3.08682658,
-0.71869383
],
[
-0.53819353,
0.75781386,
-1.53464612
],
[
-0.22268433,
0.24301698,
0.364153
],
[
0.0305429,
0.44251161,... | [] | null | null | null | null | null | null | 3.603953 | 1.650768 | null | CO_1705129118694970219725191 | 1705129118694970219725191078743927691126296058518984882794746346925178516585634504484068500571255546596352841139474746397114790537823693857134840909310446 | 436440946224073530202489978244464934578606494829842741711197809272577778548662481879315197368747431529663558907034489297843438259305863261847489339363893 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.18900566,
-1.08149733,
0.16092641
],
[
0.39201765,
0.20395562,
0.83241678
],
[
0.10212663,
1.32981423,
0.22338531
],
[
-0.27785628,
1.43500677,
-1.01727296
],
[
0.03528175,
2.64717836,
0.88262753
],
[
-0.02682323,
-1.2262898... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_8"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5160796646374395358858697 | 5160796646374395358858697073711968167119359378704189153323796522999650840007300876396879483171731929486476484130374061929888678209191621660234465421765302 | 2025-04-16T16:30:40 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.13699 | [
[
1.60647651,
-0.36156071,
-3.10406801
],
[
-1.27461728,
0.76297068,
0.1005703
],
[
1.79711207,
-1.87745906,
0.17963483
],
[
-0.14395243,
2.52744689,
0.05108219
],
[
-0.23352261,
1.4149053,
-0.35653714
],
[
-0.01021118,
0.956669... | [] | null | null | null | null | null | null | 3.513792 | 1.707973 | null | CO_1293348259726576165433884 | 12933482597265761654338840448674147777668441346290157488997146325039545929152543554763254279290304394910934617401005396957788981412665195198206521738626053 | 12145416430936023507903454172472154667672394613991336377828975062798104176117432596938436357942861773788105531289916826695177765408553496448874856424804730 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.11156152,
-0.38946233,
-0.85759927
],
[
0.03008745,
-0.47935119,
0.51946129
],
[
0.05690995,
0.63737466,
1.3224889
],
[
0.38305568,
1.77083416,
0.81427269
],
[
0.22263672,
0.40869325,
2.78198454
],
[
-0.05017724,
0.7201233,... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_279"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5209555814527059884590703 | 5209555814527059884590703260471730476443121056244312615715471432043813623050434032532929371418600903156595538449694696664581783506419237420430392378064156 | 2025-04-16T17:49:49 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.35448 | [
[
-1.29913025,
-1.24019382,
-0.01317565
],
[
-0.73465289,
0.23099006,
-0.00528141
],
[
0.37434001,
-0.44490147,
0.55341911
],
[
-1.85937768,
0.42548648,
0.65177255
],
[
1.58945685,
-0.89898799,
-0.39431766
],
[
1.96492014,
-2.16... | [] | null | null | null | null | null | null | 3.016295 | 1.66533 | null | CO_2243209607501561982391970 | 2243209607501561982391970328170478813670182173652446481139749859429452769825110445518892051310372050878166995983770448984662268223707002929004613523778435 | 8031345570444429486348853282692346220846427897441504307031138572735136022186288763834430428518535519117442612726115818135809662067109906913131720725840746 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.50884511,
-0.9142728,
0.06978508
],
[
0.73020911,
0.40528616,
-0.17926446
],
[
-0.21861663,
1.4242172,
0.15499959
],
[
-1.14141376,
1.08640453,
0.90337478
],
[
-0.07613899,
2.87230388,
-0.26212619
],
[
-0.59365029,
-1.369593... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_322"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5210207860274176609514366 | 5210207860274176609514366545890502614441540559806457336252023040150838931172753294251582688693447250721170968729862516880078466113395293523270803021835322 | 2025-04-16T20:03:29 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.546042 | [
[
1.01075493,
2.32202582,
0.70883899
],
[
-0.74691779,
-1.44909384,
0.44610163
],
[
0.26785336,
-0.82374966,
1.01556498
],
[
0.31716316,
1.73103162,
-1.692084
],
[
-0.68560955,
0.72405183,
-0.59820423
],
[
0.35127503,
-0.7473356... | [] | null | null | null | null | null | null | 2.629806 | 1.27377 | null | CO_2260194170404549514329145 | 2260194170404549514329145920587097423328037000973737371756658016953921293562079403963011082742122940176331039035658744676312475942492494281644624258217175 | 1317790184045820678939727967739040081220504490908299954835578110041708169284662415437410867441818744167561471913408314013063392181990444161711744709443343 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.49683577,
0.45526749,
1.16194302
],
[
-0.0578847,
-0.54151019,
0.44494964
],
[
-0.44621196,
-0.37174801,
-0.92767761
],
[
-0.28138965,
0.7035161,
-1.47989007
],
[
-1.0652197,
-1.54481233,
-1.60976002
],
[
0.81512285,
1.68066... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_465"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5239002809517058796040498 | 5239002809517058796040498697996830171263173955710651970077489318889172354500863324536249655602563074735991325111533395178455011203464719492372182486587156 | 2025-04-16T17:58:24 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.438155 | [
[
0.86099476,
-1.03612314,
0.0616581
],
[
0.30912171,
-0.48061735,
-0.60788068
],
[
0.92717336,
1.35263815,
-0.91858101
],
[
-1.0027341,
-1.26708928,
1.15715842
],
[
1.1119827,
1.08462193,
-0.66617453
],
[
-0.33780824,
-0.889800... | [] | null | null | null | null | null | null | 2.590119 | 1.273277 | null | CO_1290271301897617297448168 | 12902713018976172974481688054055092745635963094696408452985004656871056592309770173963991516458708209753714929114991118445147601087749479086796684981184007 | 12697517128384813752435931552616716445222284602346081654056450002424394921726039827234443718591223707885937649822522999396081398733091065075616878249782955 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.35923123,
-0.95225333,
0.16412543
],
[
-0.59839131,
-0.07601283,
0.59801024
],
[
-0.52226765,
1.25916482,
0.12302382
],
[
0.21459671,
1.66247431,
-0.8505252
],
[
-1.12803401,
2.29507118,
1.00641
],
[
1.25359336,
-0.7335043,
... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_367"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1033797202179378554094697 | 10337972021793785540946974925685410554008775312556310088623920309861447249223297146643170838326717845167560787985853851626661151675326231129149296310856108 | 2025-04-16T18:36:58 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.408804 | [
[
0.34014328,
1.07203619,
-0.39409079
],
[
-2.54272743,
-0.54793398,
-0.75548004
],
[
1.84948754,
-0.58454424,
-0.31744081
],
[
-0.62089817,
-1.01301753,
0.86235036
],
[
0.0438806,
-0.7596961,
-0.23363095
],
[
-1.03396218,
-1.45... | [] | null | null | null | null | null | null | 2.708587 | 1.341492 | null | CO_1313545649818580152725202 | 13135456498185801527252021744878024718060524368186779020333768416321760659152322389705800783524734638167936466170974641200337735187701166202299971727921333 | 9939692695186199109887927693582919936521133646414978108988432567396771338648492657758284903120240139227341272047799691049471760841702099827890234024560154 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.5323736,
0.89031631,
-0.64179634
],
[
0.65304814,
0.80870843,
0.21293791
],
[
0.73340496,
-0.30521035,
1.00131329
],
[
-0.17821427,
-1.24246098,
1.07466209
],
[
1.98615451,
-0.73590194,
1.70922594
],
[
-1.46098515,
0.083736... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_304"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1089289184270848874143518 | 10892891842708488741435186649538270611468324503889888388999802772816154766815617761843295543760932511372314486275876114678433414151679627488652894115601138 | 2025-04-16T21:56:50 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.341182 | [
[
2.53396851,
-3.14304111,
-0.93256071
],
[
-1.19889479,
1.45619837,
0.34605808
],
[
-0.7246554,
-1.56066094,
-0.61006968
],
[
-0.50511898,
-0.00050997,
0.61075923
],
[
-1.15982458,
-0.48887442,
-1.61356185
],
[
-0.42001804,
-0.... | [] | null | null | null | null | null | null | 4.143594 | 1.667763 | null | CO_3174757135952697782232074 | 3174757135952697782232074977674263614821058954945793358915059780329827929554528120912234688940818924091930186400779742561361260760522057658625260712858622 | 8944514408297625889862542845280572252684921518427766496728553992192346636626272144844092565918559359948915521989809942253012354131806938073429334532060239 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.20872975,
-0.97593971,
0.05637968
],
[
-0.71326751,
-0.06961259,
0.41016244
],
[
-0.32766634,
1.37025562,
0.2511938
],
[
0.66511772,
1.72402899,
-0.43468
],
[
-1.23024925,
2.32060822,
0.95211762
],
[
1.35699848,
-0.67753909,... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_357"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1089577191390806172390771 | 10895771913908061723907711741636379866832854897394867062834765316837108603315982376157322335172487547392978439805496961443569566128756758669009788130054059 | 2025-04-16T18:08:36 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.39427 | [
[
0.43306844,
-1.66087474,
2.00615351
],
[
0.28091493,
-0.17073407,
-0.59632205
],
[
-1.29046188,
-2.7062174,
0.02692164
],
[
0.08161326,
1.59441807,
-2.12350881
],
[
1.59869545,
0.16054865,
-0.34039583
],
[
-0.01413398,
0.85203... | [] | null | null | null | null | null | null | 2.998271 | 1.581002 | null | CO_1053339878675523043119707 | 10533398786755230431197076610038190237147397931510297283241379891749158512423611539935873502216575123951230610235589724366534509559629353312631457378441833 | 13142898458755315626389598118330772370838111818998914003310781344368673460860472558763851873290977889584996231988482788342689091046245622986770612451428170 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.27617905,
0.18190987,
1.30178777
],
[
0.25689021,
0.93613105,
0.10709539
],
[
-0.04062555,
0.36456203,
-1.08634484
],
[
-0.26282484,
-0.984234,
-1.12894592
],
[
-0.48380708,
1.01474528,
-2.31977808
],
[
0.19180637,
-1.076146... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_435"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1090302455449013479763545 | 10903024554490134797635453073750715439907775221772621840978019155981647111935020310655179376202305568609531153106324944414284849722505633771099409697295586 | 2025-04-16T15:42:57 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.36448 | [
[
1.05349219,
-1.08669392,
-1.65118381
],
[
-0.55118397,
0.39186589,
-0.03106151
],
[
-0.05675922,
0.50067324,
1.47601817
],
[
0.79863476,
-0.87468251,
1.18301424
],
[
-0.57789508,
-1.23694433,
0.88424556
],
[
-0.16507929,
0.606... | [] | null | null | null | null | null | null | 2.555263 | 1.506285 | null | CO_6176222990742167565297097 | 6176222990742167565297097307574434728454000206233936388234805674071352481125537001635143789164472218875467777231043772126675351081993218287615236411122205 | 11042994584220025834653137776673125836972185552033160818983276451804469363719831737359348804624033185043623747893600386950635998297166903679825636661171911 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.73744647,
-0.84449622,
0.34571424
],
[
0.15964982,
0.08731247,
-0.57275519
],
[
-0.6250717,
1.1489107,
-0.20235666
],
[
-0.88648011,
1.42656983,
1.07130549
],
[
-1.1974554,
2.09706397,
-1.20133381
],
[
0.52139462,
-0.8872982... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_101"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5325152193584565937304820 | 5325152193584565937304820544639759129129768916834931980753084515502816871756010816361972724342346303068138483598237535303060926385619061021022485251590513 | 2025-04-16T17:17:08 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.432802 | [
[
1.50019491,
0.58189436,
-0.67230938
],
[
-0.77065762,
-2.53331578,
-0.57774338
],
[
0.07879509,
3.28702211,
1.21278899
],
[
1.64908647,
-1.63681758,
-1.14373562
],
[
-1.66630813,
-0.65256123,
0.68442058
],
[
-0.54739985,
-0.61... | [] | null | null | null | null | null | null | 3.504509 | 1.531943 | null | CO_5150316417900606392651682 | 5150316417900606392651682705821829767320805274248072711806532897812007449339893739639585466799952074657443275342000322250870866143711312151766826095120879 | 555120680772983538991242089561604483600903476291228553779539713422719457091129008785167059724965133957328414065022892916010325249040784078984665374057720 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.62609672,
1.28813482,
0.21199839
],
[
-0.56971725,
0.57283171,
0.32790234
],
[
-0.62902201,
-0.81372846,
0.0429542
],
[
0.42364147,
-1.41876102,
-0.37562087
],
[
-1.76565006,
-1.64253885,
0.41427106
],
[
1.66941037,
0.914257... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_274"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5347946108069959793993940 | 5347946108069959793993940158617166997583229878688784885952892643652257904669079928388035426597327647011128863293345090443630231127491761664812111338918533 | 2025-04-16T16:03:20 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.223241 | [
[
-2.20506437,
-0.78480257,
0.57661022
],
[
0.27403175,
-0.44725317,
-0.86779568
],
[
0.02651387,
0.39408605,
1.15356682
],
[
0.14768782,
0.5239775,
-1.26433746
],
[
-0.2792403,
-0.50450596,
-1.75771644
],
[
2.63486659,
1.914279... | [] | null | null | null | null | null | null | 3.257048 | 1.519226 | null | CO_6742257366760653631760620 | 6742257366760653631760620582516118300785288225860676080099383185983910219759666197340935262781402991759225253299416237194094627501549891229881301410752400 | 9908074109400330079049822210248467934155227690131663959533728679397314603611516696717669643808143283648025307225054284718350235972366710565868329858027096 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.94467681,
0.8105617,
0.80958975
],
[
-0.19119306,
0.02694477,
0.79763109
],
[
-0.83064564,
-0.47081823,
-0.40627965
],
[
-0.39363863,
-0.17242069,
-1.52138884
],
[
-2.01235107,
-1.39009286,
-0.23398487
],
[
1.33347005,
1.418... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_284"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5341106105505410453243821 | 5341106105505410453243821351897954095794821948768046153603027905717353346546329375948079606005195876708105672818218092929471796092008969689732032832204861 | 2025-04-16T21:38:17 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.304968 | [
[
0.79237561,
2.48880574,
-0.93201361
],
[
-0.54047856,
-2.67212147,
-0.11160492
],
[
-0.63629903,
-1.02753117,
1.96393979
],
[
0.2872337,
-1.36450886,
0.47254462
],
[
-0.47880911,
1.68633152,
-2.17674376
],
[
-0.69479857,
1.433... | [] | null | null | null | null | null | null | 2.79485 | 1.450423 | null | CO_1333957152230118770490883 | 13339571522301187704908834142445926166760252173329107376108261288778388767226251490512429658925951616570433461620622516675439388602223642630048223559957297 | 7068196114536284265557973115443057668031379552477970385245869378119241122960156151351914002603638290318865405242317019528809759513068983106066007323957031 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.49054436,
0.86160241,
-0.79528629
],
[
0.29746481,
-0.39001411,
-0.27574621
],
[
-0.35478007,
-0.60204347,
0.90373941
],
[
-0.97489919,
0.35739107,
1.60435605
],
[
-0.30691386,
-2.00340523,
1.62823085
],
[
0.12738077,
1.8838... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_77"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5338061929656900305006419 | 5338061929656900305006419186273186823458174144734159782885547136293964774318746547742699528121664629991291702632106508016583260521566059941869730506312879 | 2025-04-16T21:51:46 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.525834 | [
[
-1.91440728,
-0.53959086,
1.40816334
],
[
0.38465822,
-0.78524872,
0.18587763
],
[
1.19730388,
2.71575033,
-1.38868557
],
[
-0.84245279,
-0.69356217,
0.3965748
],
[
-1.80979059,
-1.3690515,
-0.49959285
],
[
-0.0549332,
0.59659... | [] | null | null | null | null | null | null | 3.27678 | 1.418114 | null | CO_4412174552600998459983417 | 4412174552600998459983417750523156094382351969462919765063412449233710514889516520869845503795963196878987741049493570055766471887752995826805306244448356 | 7917819195495520412946350920927030441909266535175316292292604882856864064375392715388359732068260452040386383419192101951812414484251380324562967100902169 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.27247671,
0.84204763,
-0.89273901
],
[
0.78227882,
0.27670179,
0.248556
],
[
0.00971485,
-0.53029071,
1.22021467
],
[
-1.22551594,
-0.54802169,
1.10654493
],
[
0.77403882,
-1.14231167,
2.34457934
],
[
-1.04889751,
0.76379693... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_375"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1095760255817103731239914 | 10957602558171037312399147821413452228182852386525012097565597556036892904628035000683501411681739266440670626510674313094202556230814215644011646757008560 | 2025-04-17T18:37:27 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.26974 | [
[
1.66015751,
0.7895495,
0.84818675
],
[
0.55969679,
-0.31839835,
-0.89605227
],
[
0.74733868,
-1.64163258,
-1.11424419
],
[
-0.54391168,
0.8978365,
0.8581168
],
[
0.05254939,
-2.18612707,
1.54176787
],
[
-3.2178029,
0.18086519,... | [] | null | null | null | null | null | null | 3.741867 | 1.89241 | null | CO_1011369528742286999696316 | 10113695287422869996963160815765962733770284932809535188855877241914837628858879270106756179119576373301307523069356122941261563747584489728217744897428359 | 1733479876287543609539163277549310460973360724165312373976180502069939555802571745992428358584228652641941336057279173895594425628105486843301847453634628 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.94155982,
-0.21321921,
0.81762235
],
[
0.49415081,
0.03664966,
-0.45580202
],
[
-0.82363229,
0.53449556,
-0.7341352
],
[
-1.68414071,
0.53167319,
0.17290303
],
[
-1.14506884,
0.77776052,
-2.22267582
],
[
0.22943011,
0.102106... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_406"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1096166725266181114088794 | 10961667252661811140887942214545978517301474871424716017774598547142485237240691053233204141112934532916294908704677330427123934478689113590891387242153975 | 2025-04-16T18:26:37 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.449043 | [
[
0.18857157,
1.06912538,
3.5890668
],
[
-0.40929674,
-0.36279638,
-1.36245309
],
[
-2.15875398,
0.09232599,
1.03925604
],
[
0.86211406,
0.02887529,
-0.38673315
],
[
-0.93589048,
1.38460351,
-1.2450654
],
[
0.92173006,
-0.828544... | [] | null | null | null | null | null | null | 3.749665 | 1.283716 | null | CO_7800852138104013432437923 | 7800852138104013432437923021904905444372217484165068757739579873656047893808507204149801420500393584972943151165933602417834393705533397003937976277418092 | 9517885949011231071996509508018933281718567606084158906278926673442252701466462409639549617652381631149595610116607422448093116532738941998121719653969190 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.97926478,
-0.02859641,
0.79923922
],
[
0.64469138,
0.3400832,
-0.4455772
],
[
-0.72157193,
0.28573549,
-0.77443066
],
[
-1.64098365,
-0.08747803,
0.03910632
],
[
-1.15204242,
0.68483318,
-2.10972551
],
[
0.06800532,
-0.27244... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_405"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5379759407694754308710280 | 5379759407694754308710280684871792162912669517613517556262359930262269216633011173641937809729595637888116562721369004263223670398097475878549310327003144 | 2025-04-16T21:27:46 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.369356 | [
[
-0.0294982,
-1.60450903,
-2.4328924
],
[
-0.58631955,
-0.04086239,
1.07839813
],
[
2.45154097,
-1.44576105,
-2.06484675
],
[
-0.96841052,
1.43059334,
1.15681389
],
[
-2.30555111,
0.88057501,
1.68374561
],
[
-1.39903667,
-1.039... | [] | null | null | null | null | null | null | 3.51623 | 1.87427 | null | CO_1079426144552726089263489 | 10794261445527260892634896609660365955954842475287538852469221150982962384931807287475994883032753018375410232949111175014731948414213547973462730592962625 | 2248440789290133797875905495698821238910726316946555380888340217815306587035506968107367663366595147209430440102701990856468929364422807496883055477844781 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.82331058,
-0.46796938,
-0.3098824
],
[
0.54446816,
-0.38165854,
-0.16407654
],
[
1.05680052,
0.69087854,
0.65035886
],
[
0.35038301,
1.48986199,
1.24385049
],
[
2.60276337,
0.8029677,
0.52291497
],
[
-1.66600399,
0.43757454... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_138"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1096367928640519059336943 | 10963679286405190593369437285453122986286247348888388568550630023751922176914452584004979017544069021632165191758572866166171883946155535760145862162130310 | 2025-04-16T16:30:02 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.130104 | [
[
0.92981377,
-0.66883903,
-1.52999146
],
[
0.47386731,
3.60936287,
-1.20542898
],
[
1.26831321,
-0.13838987,
-0.96872405
],
[
1.67207364,
-0.64884757,
-1.32052631
],
[
-1.07598242,
0.37511522,
-0.55276072
],
[
0.18088751,
-1.17... | [] | null | null | null | null | null | null | 4.112924 | 1.843424 | null | CO_6993256471978433644516471 | 6993256471978433644516471571321696968254237430349223324140886668912095552204985994806564021164686192682965846477056950060908044868009221684297927383371215 | 23716404663519187744104613563899497310864510033292102988732536936071511876263540572081215746066591874673132158635483838495869891271041220317712248669483 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.70129689,
1.10358276,
0.51802886
],
[
-0.36180323,
-0.34782557,
0.54185576
],
[
0.71073403,
-0.8377943,
-0.10091645
],
[
1.42118125,
0.00494736,
-0.81088462
],
[
1.20754265,
-2.2591383,
-0.11711397
],
[
-0.23110869,
1.97164... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_286"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5391738729808502049848521 | 5391738729808502049848521611400019967147058318804443487487588959483384137206994249235473155132049206960425290049908027716057430689290087920514282774490985 | 2025-04-16T18:48:00 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.441774 | [
[
2.47322908,
-0.2047275,
-0.15571274
],
[
-3.14898838,
0.59486172,
0.9412961
],
[
3.22083291,
0.90372207,
-0.65816106
],
[
-0.84287212,
-0.03664915,
-0.0816069
],
[
-1.24745782,
-0.91421925,
1.14337783
],
[
-0.1750618,
-0.13222... | [] | null | null | null | null | null | null | 3.409348 | 1.330601 | null | CO_7763788491434347282076134 | 7763788491434347282076134439491395653278628991866679937266702858156665129140511994056070928533441328689770984099027420892546410669205454081384426456935384 | 10612897889678565850135502751916322791303247582837226534470869585338225454812187982355000578237042864897974169860387908073784450414076279488348454909723564 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.71285759,
1.01091254,
0.67728707
],
[
-0.47721352,
-0.35397913,
0.23551613
],
[
0.59740881,
-0.73725826,
-0.44317818
],
[
1.55190186,
0.14534077,
-0.84523129
],
[
0.99468833,
-2.14835863,
-0.54695927
],
[
-0.01160062,
1.963... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_258"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5427484534360033471756368 | 5427484534360033471756368421527311505087482476654013446186910001062884444249860283581370927769944660742952457928615982975904786873415493414098748531227353 | 2025-04-16T20:41:37 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.445952 | [
[
-1.81743174,
-0.17435828,
0.97160769
],
[
-1.13201983,
-0.40889469,
0.8148371
],
[
-0.22878121,
-0.64907047,
0.98789301
],
[
-0.1418608,
1.11381958,
-0.4976031
],
[
1.32532791,
-0.43960598,
-3.30878643
],
[
-0.35456273,
0.5344... | [] | null | null | null | null | null | null | 3.591353 | 1.475102 | null | CO_6253596374986287424169235 | 62535963749862874241692359064130432736006716728627981850330989348506893903993474582769096687989913708298506803722607442279664302525457448872826338106153 | 1554240949888193004517838162498324685911220768633722962786145741583800588960800881710666911400641435978815521174766360834869039892244345326444533353416656 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.98549863,
0.49152117,
0.66924811
],
[
0.01430641,
-0.432384,
0.51957256
],
[
1.09922433,
-0.24738836,
-0.37545763
],
[
1.18621424,
0.67281171,
-1.19784756
],
[
2.13651353,
-1.2783414,
-0.19769469
],
[
-1.0079151,
1.58143724... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_351"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1099355796978722342537791 | 10993557969787223425377915917494783623779329751308880203582340975547745578570873047445268962232518551912907489801439849126502354156858740900273946842885941 | 2025-04-16T21:43:16 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.099729 | [
[
-1.53299281,
-5.84487437,
0.28618659
],
[
-1.958535,
-1.1783791,
0.17900382
],
[
1.49619318,
2.17721647,
0.37511484
],
[
-0.60211938,
-1.63735987,
0.37982439
],
[
-0.18663288,
1.764857,
-0.85159646
],
[
3.06629366,
5.3528096,
... | [] | null | null | null | null | null | null | 6.169262 | 1.978306 | null | CO_5859355422491611732400154 | 5859355422491611732400154678159310590444678395835414789472257461351281460255431628012284837941846134807189997921705345161250302049216338888592697439810572 | 6872964377905308642498583679774121616481887966622186072656724832898000668355541293190594468658972787212019898440914696382990031151645798571494049385642200 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.21173088,
-0.25856917,
-0.21627419
],
[
-0.14610765,
-0.52222972,
0.0335137
],
[
-1.04972876,
0.43342346,
0.38682581
],
[
-0.6394101,
1.76500126,
0.36891966
],
[
-2.40512427,
0.21352909,
0.95521014
],
[
1.69859067,
0.8069081... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_208"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5428891194165453036319724 | 5428891194165453036319724242923039725886586867576603768201863714556806609809129885279034305865916937284630170699087188096723785211435851793274245320870039 | 2025-04-16T16:56:16 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.557433 | [
[
2.22787842,
1.53857577,
-1.8819022
],
[
-2.71234874,
-0.84496935,
-0.57087667
],
[
1.11600911,
1.13437697,
-0.0222442
],
[
-0.20259558,
-0.49403034,
-0.28045865
],
[
-0.11341135,
-0.36470866,
0.1807302
],
[
-0.83726969,
-0.899... | [] | null | null | null | null | null | null | 3.297304 | 1.282045 | null | CO_3383446001621688618629951 | 3383446001621688618629951794075433812664878612348266072075287806261656339800304845911873761511581616048371555384859904548510784379522118231584754191534638 | 6150939875121311106514904280642770326060296783578905783843631516308328068296270587743931081410052293669028128156763281234500958450583100850176440643355562 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.07776819,
-0.30942645,
0.40206709
],
[
0.22150953,
0.0148049,
0.86718938
],
[
1.21815722,
0.57246345,
0.03201733
],
[
1.0357252,
0.90052964,
-1.16435867
],
[
2.5515841,
0.87948159,
0.72052602
],
[
-1.35761376,
-0.03687829,
... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_412"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5443384938796361955183036 | 5443384938796361955183036913415875852250878062979991123970035943709635395981295706859273306774192702154308160064820118075086656841395565919370784220031699 | 2025-04-16T20:29:44 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.308716 | [
[
1.58352,
-2.73846798,
1.27670434
],
[
1.0707953,
-0.40264389,
0.49483369
],
[
-1.17185067,
-0.19361257,
-0.65340288
],
[
-0.91979264,
-0.08500397,
1.62442574
],
[
-1.36481573,
-0.59067185,
-0.78638174
],
[
-1.61316619,
2.27875... | [] | null | null | null | null | null | null | 3.570626 | 1.872154 | null | CO_9752776897186192017708824 | 9752776897186192017708824282821624214171421098154996655735856039406867439038086658976803068081843760879824955360583986823976883474429437102109622142989481 | 12120121394190817633724346414782063905092448298727438471237232461816582015947128229191207007254892098502880463515346795239313196753482766292390591761067418 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.94006152,
0.08131269,
-0.7724066
],
[
0.52057666,
-0.26974539,
0.54963435
],
[
-0.61286745,
0.19879267,
1.13413426
],
[
-1.45038516,
0.96758228,
0.44663909
],
[
-0.94506339,
-0.13848625,
2.53506964
],
[
0.26957557,
0.8136624... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_198"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1100613250156278717257014 | 11006132501562787172570145485313398632919319268263371023412705890146355651601295135479843630394727384023481151661427474292643920882273649660583640444201878 | 2025-04-16T18:07:46 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.33912 | [
[
1.71186433,
0.51351101,
0.23898583
],
[
-0.16147401,
-0.82494912,
0.18589593
],
[
1.16516317,
2.57396333,
-0.18174952
],
[
-0.9953529,
-0.91374851,
-0.37191711
],
[
-1.22239177,
0.74507589,
1.3283762
],
[
0.68847678,
-1.294851... | [] | null | null | null | null | null | null | 2.831241 | 1.343086 | null | CO_9419748620975411115631866 | 9419748620975411115631866523658285885527601848527074417455910329496463705218364799371860695067948918170923370328280813351047264262347235380280498011112786 | 10820524574516055912491425291036510878792054043521169786266349738817828618660132051287000209815449795824155357528687126777647118348574333076427768650901717 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.91662027,
-0.70278062,
0.33544027
],
[
-0.36086177,
-0.43960245,
-0.02933903
],
[
-0.87955902,
0.84969032,
-0.12714048
],
[
-0.18014437,
1.8945095,
0.13005998
],
[
-2.31195742,
0.94624747,
-0.54564421
],
[
1.75047085,
0.3152... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_166"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1102044807423162438147809 | 11020448074231624381478096402302314604291849177918322343862765846043407438042729808350643995000717201993354654205777112942974840537786061068219755559842894 | 2025-04-16T17:44:53 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.540445 | [
[
0.35151185,
0.17756019,
-2.94642668
],
[
0.42560944,
-1.65744862,
0.95634258
],
[
-0.47479818,
-0.18991823,
-1.75117268
],
[
0.5299705,
0.77143897,
0.17609077
],
[
2.05413204,
-0.07259971,
1.52941556
],
[
-1.0689048,
0.4830690... | [] | null | null | null | null | null | null | 3.860246 | 1.370379 | null | CO_9523434182033026524745721 | 9523434182033026524745721487770462017812819046587874913963251562604423183634366282951778968531218843780947948671668810060477564247586745786906862918966668 | 7592318256682366129944812654665623290186870666907328527925693891076955220635807490749515674892783078859189262119362201690668745394305188026485387612745620 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.35149747,
1.3895943,
0.15279151
],
[
0.30255036,
0.18440254,
-0.59990706
],
[
-0.15062376,
-0.98346336,
0.02694398
],
[
-0.66902133,
-1.07091041,
1.23942916
],
[
-0.24165516,
-2.23154098,
-0.80870235
],
[
-0.15945117,
1.4542... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_66"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1101519042185264654089315 | 11015190421852646540893151943158853588924891419196650022101471046702817561821248685477386548378146932081786596520786701632373000490587621473938213492114124 | 2025-04-16T15:44:31 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.12737 | [
[
-0.65123036,
1.97994084,
-1.58275875
],
[
-0.61545923,
1.26445612,
-2.43883383
],
[
0.26447245,
0.71206091,
-0.35642416
],
[
-0.78325266,
-0.85333164,
-0.05698036
],
[
0.47224454,
0.50125052,
3.45527074
],
[
2.2752498,
-1.4570... | [] | null | null | null | null | null | null | 4.662833 | 1.844562 | null | CO_2128610790547171136303969 | 2128610790547171136303969138130545903639494179526603354548000063024646733320467821888156291076758123084722382892862235051995429390047956582883517278774385 | 5299156802444079237712874180706931169982227943572290773810246678638713350773642659962465151750921979302847586735780266979860288573797508208385729666618451 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.20041929,
0.58411066,
0.11753773
],
[
0.04193675,
0.42957032,
-0.5944876
],
[
-1.11847602,
-0.26277056,
-0.1105217
],
[
-1.09782303,
-0.66019003,
1.07778259
],
[
-2.35596275,
-0.43193868,
-1.07116177
],
[
1.36370924,
-0.0554... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_431"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1101671047644282823433706 | 11016710476442828234337065593321101397158332525421611613382106554249026967610393005882249856497593111661496141449067871141605748479719537838631567835608197 | 2025-04-16T21:29:37 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.179394 | [
[
0.94343383,
0.34574174,
-1.70754561
],
[
-0.82669148,
1.279486,
-0.27274884
],
[
0.61924132,
0.5169763,
0.74586897
],
[
-0.2640798,
0.5229001,
-0.57738018
],
[
1.95728311,
1.86716521,
-0.96630583
],
[
-0.23092939,
-0.24862094,... | [] | null | null | null | null | null | null | 3.803752 | 1.81332 | null | CO_1874373064191116743612420 | 1874373064191116743612420032176106256960709075399079774476071421800880393897824163263634817429831247507733878175402737322462760848801205480234418811410196 | 10129087195849468017230839060803174836166890064377573222100844790497585101565571842319834905228631494325448270380264727132176280028259990932328632176709316 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.88209468,
0.47583951,
0.88226036
],
[
0.22245443,
-0.33455396,
0.69122223
],
[
1.07343526,
-0.16735042,
-0.44926797
],
[
1.11391575,
0.89871003,
-1.08914187
],
[
1.87811461,
-1.35260242,
-0.84488139
],
[
-1.13975319,
1.5189... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_353"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5487952598629892678223921 | 5487952598629892678223921108440772427032434659044722993934159807754314506489284758449616841768961942253529418715540227164960802206839526148375032932183475 | 2025-04-16T18:10:42 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.563634 | [
[
1.70142412,
-1.2392983,
1.87629512
],
[
-0.86815124,
1.20808585,
-0.7684889
],
[
-0.5080084,
0.14875766,
0.69478379
],
[
-0.15053175,
-1.56794202,
-1.15026544
],
[
0.74499895,
0.02050599,
1.88004589
],
[
-1.23097207,
1.5674631... | [] | null | null | null | null | null | null | 3.090628 | 1.599418 | null | CO_1389180890272074328401868 | 1389180890272074328401868466034155276007882132566185137955479561696352685022326262492698306145203168194525427496199071368881776052882858382534465383577711 | 3582016657944221746156438701861061842689166820423328183284097986385524530383420702594997912357325132885124225581792422510715116632618618663886777125039214 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.56820503,
0.86669152,
1.02758797
],
[
0.69319682,
-0.39693194,
0.32175749
],
[
-0.19844629,
-0.62725813,
-0.72469435
],
[
-1.14512011,
0.25505285,
-1.04310102
],
[
-0.30239781,
-1.89630931,
-1.49887227
],
[
-0.3087595,
1.679... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_225"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1045524326671888190206799 | 10455243266718881902067990855755724690921995023519077894997382502585506862571436852071426793098141346550951372281929851367632776804139869374345666692174102 | 2025-04-16T17:13:54 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.10626 | [
[
-0.0864766,
-0.7359513,
0.5838908
],
[
0.14218066,
-0.13434196,
-0.37974928
],
[
-3.16801173,
1.24825141,
0.15155694
],
[
1.56855868,
1.23939847,
1.29600555
],
[
1.00890263,
-1.21516853,
-0.39841543
],
[
2.25671455,
0.3371769,... | [] | null | null | null | null | null | null | 3.408431 | 1.484181 | null | CO_1017992912033324650703207 | 1017992912033324650703207170879243918120043887354137066875530096187710930117524849621317916202326780713913192300614422993619248163485901371405615779542976 | 8270910483106578098176235952674438687232557530871917689702226826679807400787414892412660623798220532381046815336232536038260535257474194482187170916687254 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.45234231,
-0.69895941,
-0.66314566
],
[
-0.63035555,
-0.01526937,
-0.0416866
],
[
-0.44614629,
0.89136894,
0.9544597
],
[
0.62757096,
1.1430997,
1.60337849
],
[
-1.55249178,
1.91608611,
1.29022535
],
[
1.50324258,
-0.7884462... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_269"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1042583022822301685520151 | 10425830228223016855201517017979811689961108897361795840448847852301962272795206708180581879993744222784604542104573566874427005805048762714366623234801042 | 2025-04-16T18:06:12 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.154319 | [
[
-1.88122803,
-1.59462338,
-2.4395621
],
[
1.48313576,
-0.01139441,
2.24055084
],
[
0.20391683,
1.62367423,
1.46351672
],
[
0.64108818,
0.72891363,
-1.54390697
],
[
-0.72102557,
-0.2306998,
-3.90840044
],
[
-1.78824263,
-0.8931... | [] | null | null | null | null | null | null | 3.981042 | 2.148273 | null | CO_4052293409286250026814808 | 4052293409286250026814808403561297738883178752939536945048693844451073960900926370864487821978074887587891899355741741794185407998781177644645532168162738 | 5075775297048732655488651602806636016746803602059911293401157401116645186519345800274119794202078669350134821811896988839459505633489269562260961325239890 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.93901171,
-0.43431118,
-0.02195629
],
[
0.07044764,
-0.2395285,
0.82397149
],
[
1.15460547,
0.64928544,
0.56089691
],
[
1.27954532,
1.15461997,
-0.5524045
],
[
2.00900428,
1.24394873,
1.75914411
],
[
-0.98870113,
0.21142519... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_255"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5505583489883622510328961 | 5505583489883622510328961264051893550352220032022009645435897168035035516196053276030660465032659522567693956102764805099205445021580881306690206575315782 | 2025-04-16T17:55:11 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.546849 | [
[
1.94083555,
1.48697162,
1.02833629
],
[
-0.706544,
-0.90139695,
-2.61356473
],
[
0.14825431,
0.72356779,
-0.51819956
],
[
0.17018161,
0.19095313,
-0.52178161
],
[
-0.06206435,
-0.25712841,
0.34520879
],
[
-0.57740598,
-1.01715... | [] | null | null | null | null | null | null | 2.853496 | 1.331788 | null | CO_6374150346922053998378945 | 6374150346922053998378945644316207565176450912170045474700486291436418338939750375999903189552172050264270176318856805658313763360720508591671291773367453 | 1826811724315898204193375024414384244604647706573120906849382869643716322916753769310607066835236120346211116832460753698098107360372993075861326390565788 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.31791726,
-0.97419009,
-0.03971023
],
[
0.15894711,
-0.024465,
0.88404782
],
[
0.47167008,
1.29032424,
0.47598599
],
[
0.42724781,
1.62674742,
-0.72857989
],
[
0.82151156,
2.27861392,
1.55691878
],
[
-0.29241531,
-0.7936343... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_371"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5496800308006324394606627 | 5496800308006324394606627091066601337384993260117760096380543523128933299701262184292281025971782270115595868962258602038184707003020587809796011118972701 | 2025-04-16T21:12:41 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.425968 | [
[
0.7863063,
0.61325468,
0.57426107
],
[
0.9514862,
-1.4742685,
1.11910338
],
[
-1.05447546,
0.28559478,
0.0392066
],
[
2.16377477,
0.87317103,
0.15905596
],
[
-1.16727829,
0.3826581,
0.67025968
],
[
-0.33095618,
-0.83423092,
... | [] | null | null | null | null | null | null | 3.218397 | 1.613871 | null | CO_1195609218416340292822819 | 11956092184163402928228194146986906171526166946842496852012815102316315076355816252049415388814322626389089443726194216436738666737668384026350626028739218 | 10653775277572043019796632581142069060310134663283353715501079890274493396738221168921591468126859369146817692269272954144930666418689110437026565318965069 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.08992243,
-0.29567473,
-0.08062232
],
[
-0.21633679,
0.84331336,
-0.24018355
],
[
1.07436305,
0.79798716,
0.27204253
],
[
1.55186945,
-0.18735518,
1.0037457
],
[
2.11992842,
1.80116631,
-0.0365029
],
[
-0.71733883,
-1.26676... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_23"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5498019748362563865958291 | 549801974836256386595829102107770922212428331651461521959513973550155509306705829944293624504644226813263144684254864776175649802263862127763824896830239 | 2025-04-16T18:52:13 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.184446 | [
[
-0.80530205,
-0.40442014,
1.78906814
],
[
1.77912647,
-0.68383045,
-2.58091369
],
[
-0.06305173,
0.94838649,
-0.40407328
],
[
-0.603815,
-0.9922978,
0.93204191
],
[
3.11635038,
0.36016502,
-0.64450863
],
[
0.74836059,
-0.39562... | [] | null | null | null | null | null | null | 3.208431 | 1.593014 | null | CO_1140801026285912641058226 | 11408010262859126410582266964078921831852844207893599246772913312760345405117044874880217215335930635058705615785724124921106401953245762430437109972672215 | 8113952364099477823157277299432604503655577877011699468707707858904515227026760540543072699759145849041298514697750492619266180945525822415683384668636965 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.12010339,
1.21180727,
0.70720051
],
[
-0.47109903,
-0.09866993,
0.73989714
],
[
-0.04476971,
-0.96344921,
-0.27748543
],
[
0.7831201,
-0.57027023,
-1.28979198
],
[
-0.42125054,
-2.3940088,
-0.3872764
],
[
1.10092694,
1.62220... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_182"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1045842416112677776589729 | 10458424161126777765897291049740071069919294702780507374197942046363194281072499846929002058992876067811879545894194685936137511505918507988741211751341048 | 2025-04-16T15:18:37 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.268976 | [
[
-0.79806728,
-0.07157019,
-3.35525651
],
[
1.82566255,
1.78710535,
2.20262132
],
[
0.97396038,
3.10043384,
-2.32480017
],
[
-1.10696218,
-2.75456066,
2.53966436
],
[
1.21408746,
-2.7732817,
0.63724421
],
[
-0.65345303,
-1.4386... | [] | null | null | null | null | null | null | 3.995746 | 2.264212 | null | CO_7936950726854501692377779 | 7936950726854501692377779071690765078257600257042129333648879503768301407139970218810027409415284078966502265017933387675403361030809267441358617189461365 | 8542438580930543622583435990886356798448758154762952383344432613776335580007735588629350155861979059219798406332772946581262293744874924655693795286462904 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.50341778,
-0.29856032,
-0.7586308
],
[
0.21336832,
0.74769025,
-0.36324367
],
[
0.6585197,
0.80055915,
1.01509025
],
[
0.41567726,
-0.07593726,
1.80537557
],
[
1.5142507,
1.99502845,
1.49450015
],
[
-0.85809394,
-1.32435871... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_323"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5530344271225071362043731 | 5530344271225071362043731697979989820922426954743573610408191590976052011507765538001511774250133143175357831741247337213589326719420301959528056074594017 | 2025-04-16T21:09:01 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.371711 | [
[
0.17940269,
-0.6362133,
0.63057603
],
[
0.87488967,
0.33058526,
-1.2523415
],
[
-0.91750214,
-1.88411991,
-0.1339014
],
[
-0.2754224,
0.19514476,
1.57043869
],
[
0.04498712,
0.04307004,
-1.66964955
],
[
-0.21508133,
0.29086495... | [] | null | null | null | null | null | null | 2.765516 | 1.29227 | null | CO_9635658321403241427904990 | 9635658321403241427904990392904013189003793900796969782015228925785069478597663624240619548905097036594963308691763346785662118092664556937539156986061216 | 11711854567024592133264077096357963123156448611710883064359507810098415559220108187733914454156817600428830975776855357947169786580575622480857345695637000 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.6037561,
0.99416416,
-0.65771974
],
[
-0.22870808,
0.70447519,
0.49544509
],
[
-0.50218107,
-0.53195046,
0.94038383
],
[
-0.09755284,
-1.66479854,
0.30675238
],
[
-1.4802438,
-0.69943504,
2.08874488
],
[
1.25740468,
0.111352... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_444"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1104416556382563458521519 | 11044165563825634585215197215081256359728343529729113044747938043401051516380495504761361703156498005227999084927156134565383004499776141604905660846538660 | 2025-04-16T17:48:31 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.407246 | [
[
0.77461202,
-0.55946094,
-0.3377716
],
[
0.42931667,
-0.65461925,
1.14664528
],
[
-0.57541175,
-0.37774147,
-3.66226559
],
[
-0.09562772,
1.43597424,
-0.34845586
],
[
0.00831467,
0.86197628,
-0.50276742
],
[
0.0376508,
-0.1787... | [] | null | null | null | null | null | null | 3.726389 | 1.390465 | null | CO_5894797257539461140309274 | 589479725753946114030927462956914424385848440603228988569234241303060165020868821996253470927456931109594679030566084901064515436421879163831849478670651 | 6497036552031817653351203996633684365858667591485799110566116473537048651910741783536034453030560143154850436033065906627019912707959938653644183042579896 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.4202091,
-0.67104494,
0.96597421
],
[
-0.25421225,
0.56491194,
0.71856848
],
[
-0.39825739,
1.06353894,
-0.51076278
],
[
-0.09164568,
0.26708502,
-1.54648358
],
[
-0.94172247,
2.38006081,
-0.93350409
],
[
0.82047432,
-1.4194... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_9"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1105747996423564885765876 | 11057479964235648857658760405268339857548806841930616456870486311144644486404361329604881039816095530384103454297006453803856648687077959138990560674877403 | 2025-04-16T21:37:17 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.212816 | [
[
2.04648389,
-0.74515166,
2.28558325
],
[
-2.23739621,
1.20474765,
0.0884933
],
[
-0.08911017,
-0.21482921,
-0.61477252
],
[
-1.04957284,
0.32494749,
0.65997218
],
[
-1.58927537,
-1.45538173,
-0.39766086
],
[
-0.45486043,
-0.95... | [] | null | null | null | null | null | null | 3.157093 | 1.573737 | null | CO_1061914194529371906411196 | 10619141945293719064111966079469632050861069454032807324118050422927589424855740997989259103737691620182932700316167509897444340929678346549222204136920414 | 5697223731336159307594061066346138300901316067473414944098811988771625791432010849592859947905752687442681292395249506491749186134363913210328016942291372 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.46146868,
-0.58516276,
-0.70718233
],
[
0.84236966,
0.33989861,
0.24269257
],
[
-0.20728692,
1.07786587,
0.9258073
],
[
-1.37394166,
0.91174423,
0.50464763
],
[
0.05697658,
1.96961654,
2.11916562
],
[
-0.75130021,
-1.0448275... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_97"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1108158287395848915115279 | 11081582873958489151152795016944174440465516021353454283953292881081406258687181414885786758791010660954268814716211370659153487883632295630465211709719805 | 2025-04-16T16:07:46 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.480174 | [
[
-3.03637453,
1.09899166,
-0.76471066
],
[
1.4110412,
1.13198636,
1.2308609
],
[
-0.72057285,
-1.09837606,
-1.63611234
],
[
0.10182247,
0.13501583,
0.2934221
],
[
1.494785,
0.97475771,
0.20953465
],
[
0.26480046,
0.11741699,
... | [] | null | null | null | null | null | null | 3.320432 | 1.501861 | null | CO_7877043173243750880674776 | 7877043173243750880674776905535672648010374259262620425817581659519559628667422899785881504220717864205155902152439124052946430348092035744336341228644668 | 2290647260289531116511075560684959190659581059895802650244056053421169078741983392684726761587713874036102487172076708177111336657129025259397443500364339 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.85604551,
0.73290777,
-0.31859267
],
[
-0.28624525,
-0.47522985,
-0.10604816
],
[
0.96397066,
-0.50632173,
0.63726334
],
[
1.59780883,
0.50949822,
0.97153209
],
[
1.47697371,
-1.91896719,
0.77765093
],
[
-0.3779921,
1.92299... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_336"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1107015881978631702323769 | 11070158819786317023237692541018009916111062642037305349187744780721836626773728170635790216043505278215970749318820175559143488106825161561620050793269709 | 2025-04-16T18:42:23 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.144323 | [
[
-3.96080915,
0.35446858,
-0.44620364
],
[
1.28582283,
0.55151547,
-0.25020183
],
[
0.38347111,
-0.69025822,
0.51808349
],
[
0.56121259,
-2.47429387,
0.03200374
],
[
2.21731261,
3.17743852,
1.21085369
],
[
3.28709153,
1.1841527... | [] | null | null | null | null | null | null | 4.059404 | 2.077856 | null | CO_7012306545600672241161074 | 7012306545600672241161074753809564577843829447251045714779533954707782899716707557434743209470974692190533116634410313251034043352055164957517782045995581 | 6202710522222436395667335234670712302377723274878989418717544991357887527539930827107663908400031124254136151526411566388377244613353888099268493185679511 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.3504358,
1.32122876,
0.09319444
],
[
-0.70786782,
-0.05049111,
0.31994636
],
[
0.27874922,
-0.97854754,
0.21037271
],
[
1.54646596,
-0.63667799,
-0.01281904
],
[
0.14939174,
-2.45834668,
0.56535683
],
[
0.74563097,
1.714873... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_27"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1110019777566270310666939 | 11100197775662703106669395554439093690785168856436757431079338017942096242823255739384514285728231542651901601756977164967904219926820621915992323786957188 | 2025-04-16T16:41:55 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.449594 | [
[
0.07795209,
-1.38457806,
1.42035261
],
[
-0.38425725,
0.24585304,
-1.60714083
],
[
0.06802174,
-0.06992975,
2.18658258
],
[
-1.86135964,
-0.09099813,
-1.48851036
],
[
0.05799183,
0.35695222,
-2.31838308
],
[
0.30586958,
0.8818... | [] | null | null | null | null | null | null | 3.374175 | 1.613531 | null | CO_9343333954311164927776020 | 934333395431116492777602025765484280741175720524863906509481701451278128614561441232074290257655871554373559326819956379469660527858181858260339551029487 | 9235967238823162555264707252851047868926463237713114348294932886223209676594892748217931893714705612492833941159945192972658934231221676885544118530405480 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.10345748,
0.75899219,
0.51350102
],
[
0.09193384,
-0.25090087,
0.80346419
],
[
-0.92961757,
-0.45131737,
-0.12276227
],
[
-1.05207817,
0.22213838,
-1.22568228
],
[
-2.05036923,
-1.42405852,
0.1626815
],
[
0.96007033,
1.56078... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_110"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1109980868287487203689080 | 11099808682874872036890808400600622987375984759885991065871617204962507920254831276849493033824821343277418892823815592383578417169813977340364313694193347 | 2025-04-16T18:35:06 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.127587 | [
[
-1.70107042,
-0.74153939,
-1.97144423
],
[
0.43987901,
0.94172092,
1.04100142
],
[
2.6104286,
-0.24031679,
2.73163665
],
[
0.4306143,
0.15071767,
-0.97989357
],
[
-2.54174785,
2.4289479,
-2.93407226
],
[
-3.47834741,
-0.040918... | [] | null | null | null | null | null | null | 4.579198 | 2.146596 | null | CO_9968947617628163657650994 | 9968947617628163657650994889504754459296379911839617895089222126249830766881442249311148008007683511391497634518510218727204778688062259191358986352796986 | 3756616609020185283436919881303808223290370623994001855215239983755670392852959056873994622444819337502300472912422996618301408428761815595368006761997395 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.13129681,
0.16362816,
0.04953609
],
[
-0.08712785,
0.42362808,
0.83533213
],
[
1.208205,
0.30006321,
0.29791145
],
[
1.4892779,
-0.07641305,
-0.83751277
],
[
2.34573506,
0.49322332,
1.45516378
],
[
-0.99892018,
-0.18739888,... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_411"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5639358645144649598558525 | 5639358645144649598558525072120668143978833536549565808394574229550169080683597759236584741389206130537978440558242195802798303672620776520287512020622748 | 2025-04-17T18:06:06 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.440604 | [
[
-0.38953126,
-1.50970743,
-1.32058805
],
[
-0.87699626,
-1.71659867,
-1.69564429
],
[
-1.23132237,
0.2277341,
-0.80575578
],
[
0.60817775,
0.56203462,
0.19019692
],
[
0.51408166,
0.83064883,
0.13592839
],
[
1.00435656,
1.41537... | [] | null | null | null | null | null | null | 2.567303 | 1.420611 | null | CO_1117382812549031571217897 | 11173828125490315712178979433855514299446286054797178075506322396566800677113355246184190006182651895947051420731265401531706650356088619895568086228581799 | 442383950637424749886562823263676673880509225865263436210461817403337294262189148207312666615054231177428804872616859574758194644403723305638561370866328 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.11042922,
0.47069352,
-0.53688127
],
[
-0.14102472,
-0.21908371,
-0.439716
],
[
-0.97997842,
-0.16218284,
0.64236504
],
[
-0.79546437,
0.52715967,
1.76235145
],
[
-2.29095352,
-0.92629247,
0.60912966
],
[
1.43164903,
1.28634... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_432"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1112349002817054185419903 | 11123490028170541854199035798305400661056774829404681157708671344968396165561089167998656350174131026837144467297898340344275505728107881962646081235999509 | 2025-04-16T21:21:56 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.44108 | [
[
-0.63209545,
0.89997957,
0.33825272
],
[
-0.29713072,
0.31946752,
-0.39007118
],
[
0.65258235,
-1.22451927,
-2.27962359
],
[
-0.89179115,
0.21364411,
2.58953502
],
[
0.41545335,
0.30235492,
0.44623514
],
[
-1.17261125,
2.45023... | [] | null | null | null | null | null | null | 2.902795 | 1.32193 | null | CO_1216857493347347060138116 | 12168574933473470601381163959064449262059805486855494215303903599129598367077697485631218735507013659695550665468639388129988390514223532917415353840352133 | 10929647304070075073915023600290834312824533090537667600228395175806083395310836348008356387031055912143730922021079792433301406070643943381671448865562839 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.34820474,
1.04966406,
0.83403477
],
[
0.09619922,
-0.23201354,
0.81383877
],
[
0.57686176,
-0.80867429,
-0.40698294
],
[
0.8837421,
-0.24561893,
-1.52513916
],
[
0.67209718,
-2.3294028,
-0.39392813
],
[
-0.11799761,
1.83196... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_146"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5683736408183348389114405 | 568373640818334838911440530639122527580751908448474492386528818283533227614570495793017714458198883258201185578848206431718151854176204815202930373187069 | 2025-04-16T20:58:52 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.460138 | [
[
1.149109,
-0.74681037,
-0.22125231
],
[
0.78168972,
-0.10503734,
0.44696786
],
[
-1.36100785,
1.20023865,
-0.58120022
],
[
1.16480537,
-0.5047559,
0.35609608
],
[
-0.20952618,
1.30367638,
-0.23160624
],
[
-1.27825717,
1.197619... | [] | null | null | null | null | null | null | 2.306766 | 1.339467 | null | CO_4015752006768748196398812 | 4015752006768748196398812160480971984270739476382925278599820922268577464328516825433822695338272735623149304410048760258056695973620568820374321089411711 | 11841388802933081272207085563327289338433282214944290066463712904728364719959676030599953779191737812351990962982845444552723716065230883324726038846119425 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.41483928,
0.79470798,
1.02957637
],
[
-0.55439173,
0.36379219,
-0.27631355
],
[
0.48105336,
-0.4730961,
-0.86120989
],
[
1.52450659,
-0.81758686,
-0.29151162
],
[
0.15294449,
-0.87065373,
-2.26648177
],
[
0.73897828,
0.4421... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_170"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1115702653561021777028006 | 11157026535610217770280064972874267182563318287571530642496224117038652050961138692686980544799660901890033565625093265306139318636055788772973644604221580 | 2025-04-16T21:28:46 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.668189 | [
[
0.01182918,
1.20509782,
0.39452704
],
[
0.20372232,
1.85925516,
-0.2623792
],
[
-1.98436097,
-1.24603306,
-0.54462502
],
[
0.92436343,
-0.11753819,
0.0926555
],
[
0.31367363,
-0.61559707,
-0.26856788
],
[
0.1906571,
-1.1052533... | [] | null | null | null | null | null | null | 2.405598 | 1.042005 | null | CO_1222119267437071030086895 | 12221192674370710300868959866687134358918178329559476043688724546388857640827199720038141538189585543993535229504282935328720511822385863191194349339275387 | 12124176568018490836560681231006282507464790908407098262299587345947014444790525296874172620910541852909621797649506081522723490550883105178222844271562202 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.69157137,
0.62753263,
1.01123225
],
[
0.05402833,
0.85977964,
-0.18094798
],
[
-0.52991344,
-0.18666984,
-0.88740027
],
[
-0.75517902,
-1.32849741,
-0.39230302
],
[
-1.09228738,
0.16003909,
-2.24426139
],
[
0.69415755,
-0.54... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_494"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1115674180811251303664153 | 11156741808112513036641537885782342770468344602501068060848828197447556124769322150956418675373712595947688817755733983944015726715112564089451204685389328 | 2025-04-17T18:37:27 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.122951 | [
[
-1.31647702,
-0.25146675,
-1.68477555
],
[
1.19964487,
0.50250787,
-0.37623055
],
[
-1.40288145,
2.72519218,
-4.31010261
],
[
0.40316193,
-2.01990548,
3.14640983
],
[
-0.03759304,
0.4237632,
0.3358093
],
[
-1.46080416,
-0.9579... | [] | null | null | null | null | null | null | 5.288831 | 2.02678 | null | CO_7631613159079261656166528 | 7631613159079261656166528613645214669327296111717957299798179779177969153108601693680559743174014391182769700725290591467662447607894028271607724816587502 | 13007536906537288943511719922313381684130034644637136290929464198638165475629816854857116750058296842692579209045371050221062049891489011162618368445812258 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.02201348,
-0.34047124,
-0.01632806
],
[
-0.06889933,
0.45902849,
-0.52240988
],
[
1.17174013,
0.73630685,
0.21833295
],
[
1.52481836,
0.33844878,
1.2900632
],
[
1.92877088,
1.86238243,
-0.45935302
],
[
-0.83615691,
-1.05076... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_314"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1118191610184860405832717 | 11181916101848604058327179176594890340442555885062307709504464533851264179032622482393304307023067462459074118445041832573327898589304980122695081795554093 | 2025-04-16T18:11:21 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.432129 | [
[
0.50760627,
0.84870852,
2.14017787
],
[
0.20907695,
-0.21177044,
0.16656958
],
[
-0.94621778,
-0.46212854,
-1.97664117
],
[
0.83818064,
0.80618193,
1.95914776
],
[
1.60589148,
0.39848151,
1.62723227
],
[
-1.04629948,
-0.093482... | [] | null | null | null | null | null | null | 2.357611 | 1.493459 | null | CO_4473291692840414215612446 | 4473291692840414215612446831390367051978393616753901553514762918534593888061917579917679378071807203019589477882209182523309156319801816105454506317948835 | 9560592503983598516238507978673731278788221712027370075408276978814587143852790378239718218139258590405070949541084348206754082352719489750531564804407602 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.82755418,
0.95659843,
-0.19083787
],
[
-0.07696393,
-0.12889537,
-0.52899135
],
[
0.95710692,
-0.66782893,
0.32090878
],
[
1.42102283,
-0.0419603,
1.25860252
],
[
1.34805125,
-2.08256396,
-0.02744386
],
[
-0.51637588,
1.694... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_335"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5690309152110194574607451 | 5690309152110194574607451454905277461233194344699167925931155648779294193154789816946706000611729415471064180953848921708467530156306080673225147371110312 | 2025-04-16T20:39:54 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.215703 | [
[
1.71058149,
-0.62807867,
0.66753424
],
[
1.57691963,
2.14818624,
0.41071578
],
[
-0.88852789,
-0.94473333,
0.05406953
],
[
0.04230349,
0.15960203,
-0.26943747
],
[
1.44844197,
-0.59040058,
0.18850368
],
[
-1.15200247,
-2.35503... | [] | null | null | null | null | null | null | 2.76563 | 1.687058 | null | CO_8564462603863903877772154 | 8564462603863903877772154250840060409166486693741336369998919450525457727343481227234369487630039334941148200774397997992045480372797886835790164682153326 | 9230825076619616821728841541249298357982036149026365265393342834348425757978341731748553370254156841351173370589183758808783296150980819294729698667673193 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.24794537,
-1.03047417,
-0.13321198
],
[
-0.57639714,
0.02105914,
-0.06032135
],
[
-0.15224811,
1.37724131,
0.3316641
],
[
0.9832051,
1.64179825,
0.750185
],
[
-1.31627756,
2.34951775,
0.18823528
],
[
1.55666633,
-1.00351704,... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_165"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5714709766012974573565317 | 5714709766012974573565317051567386295288418427986970470738205681562671251038937828124467413276411176923424205877800165402658378594312352499233717407386671 | 2025-04-16T21:09:01 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.407301 | [
[
-1.68868682,
0.54354691,
1.11302074
],
[
0.33514215,
1.93519004,
0.17174719
],
[
0.37705892,
-2.60855076,
-1.0854657
],
[
-0.28679032,
0.48387488,
-0.00871807
],
[
-2.4368441,
2.07079051,
-1.76501941
],
[
-0.03716186,
0.515432... | [] | null | null | null | null | null | null | 3.652626 | 1.628346 | null | CO_1267325572069873588283340 | 12673255720698735882833408054207792211437641987143767429446011471870668375449220963556217307990232311510072370435215546764890371673177408147073334289914197 | 11856813817481427090399285856799185558560752158882730463025001005092851146317619592886975893456312850317075999314964276230719219151129010159856985261820106 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.74363682,
1.03192365,
0.24450736
],
[
-0.59526524,
-0.34642553,
0.10934951
],
[
0.74822604,
-0.79198526,
-0.01721591
],
[
1.78960526,
-0.10013433,
-0.0201919
],
[
0.86411461,
-2.32010845,
-0.34172044
],
[
0.23140743,
1.9116... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_83"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5729476767795018548342349 | 5729476767795018548342349546546849750098539677978163970205136100136362714373547303786872505586354797039928460781078893492031650905609891812329335033939500 | 2025-04-16T20:31:48 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.254427 | [
[
-0.47932011,
0.50526942,
-3.26847096
],
[
0.17597227,
-0.00917917,
0.51023575
],
[
-1.92145957,
0.71074862,
-3.68500704
],
[
1.02558618,
-0.8112636,
1.68340989
],
[
1.10684312,
2.06341173,
2.2185923
],
[
1.67711602,
-0.4687698... | [] | null | null | null | null | null | null | 4.216212 | 1.777368 | null | CO_3164627747934354345993189 | 3164627747934354345993189916995711233484268460422444131025400100776461037878126709990617215664989002920049051153609492458242021209700594671021943155331504 | 12670014851961089449574658137519345874311707717464456340938381889380302335059220018222773205920715343059784792373120878703076794888717621901759123574709987 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.1414387,
0.24183039,
-0.38378033
],
[
-0.24527641,
0.57725912,
-0.56427229
],
[
-1.05587451,
0.21436359,
0.52612254
],
[
-0.67768082,
-0.21302876,
1.66852275
],
[
-2.56773053,
0.31712244,
0.26330146
],
[
1.46920795,
-0.50408... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_433"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1122259059036418127890835 | 11222590590364181278908350128270512868701543628607201992305730340302727743066655551314166376998392077541070271895638024470061444831253316726967453398625975 | 2025-04-16T20:19:31 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.344821 | [
[
-1.48475842,
1.10996325,
1.13164092
],
[
1.37061771,
-0.23880785,
-0.5556671
],
[
1.62877631,
2.34084643,
0.22823699
],
[
-1.05228261,
-1.69464551,
-0.99217179
],
[
-0.55574963,
-0.9299006,
0.18257478
],
[
-0.83589063,
0.00666... | [] | null | null | null | null | null | null | 2.860868 | 1.526938 | null | CO_7956450022681742309963118 | 7956450022681742309963118048497285161752384606325658503548787326341938694390067840402180110746785587702174617582921005813929789391448719555784124920296238 | 4475947701166544496367742792600867408013622583386256971444953928666726679571594748835341738772634156163585551379070179093109611597212364909347138102761821 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.61939497,
0.49912994,
1.0008108
],
[
-0.49477357,
-0.3127693,
-0.06209927
],
[
0.70205508,
-0.33164775,
-0.82822189
],
[
1.65631113,
0.47637244,
-0.50853524
],
[
0.6264392,
-1.19669722,
-2.05723573
],
[
0.18063906,
1.492997... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_94"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5760054702364623480443441 | 5760054702364623480443441785459797768314369242869355440770569256973962925029635033106097131919118426671930663606329075442631884046348785539299649729691009 | 2025-04-16T18:09:37 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.19079 | [
[
-0.55205335,
-1.22725862,
-0.95621434
],
[
1.01753808,
2.02818007,
1.80099021
],
[
1.06993206,
-1.31938615,
-2.57707493
],
[
-0.80966883,
-0.32496649,
1.63581316
],
[
-1.32622937,
-1.99942056,
-1.94960727
],
[
0.24436234,
0.42... | [] | null | null | null | null | null | null | 3.917098 | 1.6738 | null | CO_7196365730108232798817458 | 71963657301082327988174588910956953796156327001365311401845109457905569063404519917717634805569949115502069812562425929468881642243093814668726587826118 | 12214133751703660094355098638846730305298012973694928854729054668441698062063849038175276771880123082180054352154863859991832561667068366838261727556051643 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.78826781,
-0.58424778,
-0.22826413
],
[
0.25135568,
0.1772325,
-0.62912222
],
[
0.92749514,
1.06438988,
0.38158313
],
[
0.64761371,
1.07718125,
1.56798349
],
[
2.10284469,
1.86852784,
-0.14201888
],
[
-1.17084946,
-0.900182... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_52"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5760274405310607165243955 | 5760274405310607165243955807681089733890650246254600526203305163196142579669773269585926280093832037868339844993714746419734940771701666801070001595946635 | 2025-04-16T18:52:56 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.655776 | [
[
-0.85438783,
-0.40207622,
1.97621275
],
[
0.68132203,
-0.5737675,
-0.18104797
],
[
-1.40076152,
1.22192795,
-1.02389805
],
[
0.61609434,
-1.01108998,
-1.08693258
],
[
-0.08095814,
0.2677345,
1.49572775
],
[
0.57633136,
-0.1007... | [] | null | null | null | null | null | null | 2.967273 | 1.213345 | null | CO_1390883849050235675571327 | 1390883849050235675571327472217659219998916721369151860279903798208797717433412950270429652929556901965436511800348904080898696814461748461637043720011019 | 76850914662261576232813861568194478331844657698239395330874674417110327647134802599381579537141354435331816899954780556420050603608748086924110914393916 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.25226176,
0.44392743,
-1.05277278
],
[
-0.43955021,
0.76093192,
0.35193576
],
[
0.31855155,
0.04302604,
1.30057748
],
[
1.21893369,
-0.82121122,
0.99042339
],
[
0.09807107,
0.20398959,
2.70999335
],
[
0.48211428,
-0.5342369... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_131"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1125313503309954087032975 | 11253135033099540870329754773895178777693708444721514779889269557693885614123464909401785377703222056491365920442672745418486924691561035337172404739833067 | 2025-04-16T20:49:43 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.189485 | [
[
-0.61971779,
-1.74240446,
2.29626297
],
[
1.06192392,
0.37371619,
-1.34998256
],
[
0.11151954,
-0.49136561,
1.1729468
],
[
0.33804507,
0.90777903,
-1.5193369
],
[
-4.07189648,
-1.93174197,
1.36033173
],
[
-0.03129687,
1.172126... | [] | null | null | null | null | null | null | 4.707703 | 1.836086 | null | CO_5459147157350518393801204 | 5459147157350518393801204294550274227267554736610441293722312397397394071372016451338164856162742889781663896460619365157721809299291412546584264516247175 | 6073705756044405682225884063216963163521069679424270657947672725746161187655500854020547069334438088113991717178428192724352738262608734858075223915882712 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.42093147,
0.42707825,
1.19725002
],
[
0.39949675,
-0.39116404,
0.46819576
],
[
0.62914245,
-0.08513837,
-0.9351429
],
[
-0.19380267,
0.68206618,
-1.4649203
],
[
1.81476804,
-0.80055904,
-1.64374083
],
[
-1.2851117,
1.255066... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_43"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1124082622501138863294604 | 11240826225011388632946044682794832039336160677561680810989068120235685482520578552439663767305118315121814632172797052014004495407073317640989086030675555 | 2025-04-16T19:06:05 | DS_8gqwz5bw1pvq_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.368837 | [
[
0.42706914,
-1.45053928,
2.59507657
],
[
-0.89412004,
0.31486787,
-1.25450877
],
[
-1.1484084,
-1.4443281,
-1.17840849
],
[
2.80056593,
2.76518851,
1.11225301
],
[
2.09328038,
1.32623757,
-0.2604037
],
[
-1.08296925,
-1.056655... | [] | null | null | null | null | null | null | 4.08981 | 1.696807 | null | CO_1139650342601632437041819 | 11396503426016324370418193613978440682273297618388521353316448241654283004751134001934493592090554430848418012090981194985137569008923717902760733657326353 | 8843662545103422955063429620843687728277094074398043512995406567291621974707062315742335337559316393392241252840401578575592233559706040708864743182319875 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.04674711,
-0.52280679,
1.07932261
],
[
-0.40868587,
-0.31203679,
-0.19463283
],
[
0.04668192,
0.82216845,
-0.92464673
],
[
0.8573634,
1.57319936,
-0.44288943
],
[
-0.49757121,
0.96292197,
-2.31505023
],
[
0.99511812,
0.1225... | [
true,
true,
true
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"train_300K_MD_397"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.