colabfit/3BPA_test_dih_beta120 · Datasets at Hugging Face

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2025-04-16T20:05:02

DS_8cg3pdvxt0pa_0

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2025-04-16T21:13:40

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2025-04-16T20:35:09

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2025-04-16T17:11:15

DS_8cg3pdvxt0pa_0

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2025-04-16T19:57:46

DS_8cg3pdvxt0pa_0

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DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3903/MD_1060189578139292612913903.json

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PO_4915043725235425182074213

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2025-04-16T16:55:04

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.057968

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_4915378098067358698533548

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2025-04-16T21:37:17

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.125494

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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PO_4918093484629398019592259

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2025-04-17T18:06:06

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.095513

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9082/MD_1124958313755835274419082.json

null

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PO_4904319361317985235507163

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2025-04-16T18:14:52

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.098928

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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[ "test_dih_beta120_1311" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3742/MD_4928402050913373509813742.json

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PO_4909289738698130406824835

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2025-04-16T21:29:37

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.021901

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_4915409212330314808001673

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2025-04-16T21:13:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.166738

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_1004388482870521234356825

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2025-04-16T18:22:11

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.087403

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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27

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data/MD/6653/MD_1182238205564758999626653.json

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PO_1004539363080446558438815

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2025-04-16T20:38:45

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.177059

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7634/MD_3020575122625988121107634.json

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PO_1004875896186001176137582

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2025-04-16T16:04:42

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.040413

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_1004849418238498841800034

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2025-04-16T15:44:40

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.175074

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_1004805640624787891698289

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2025-04-16T15:44:29

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.069884

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8680/MD_2731595872294027264418680.json

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PO_1003515260225604137125492

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2025-04-16T15:44:09

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.166323

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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[ 0, 0, 0 ]

[ "test_dih_beta120_824" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2232/MD_1188860646946908313912232.json

null

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PO_1005014115283908621248181

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2025-04-16T16:08:40

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.134039

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4425/MD_1666206974932799278124425.json

null

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PO_1005017090122413393015137

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2025-04-16T15:46:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.137591

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/8789/MD_2977303973828021939038789.json

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PO_1005053332694944317449454

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2025-04-17T17:56:16

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.132571

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_300" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1932/MD_7869468955844953934331932.json

null

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PO_1005148613573755618278161

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2025-04-16T18:54:05

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.033896

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8608/MD_1097330333125186763358608.json

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PO_1005207288679821662140209

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2025-04-16T15:09:28

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.069364

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/3831/MD_7785412888845896136243831.json

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PO_1005498851957095438348801

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2025-04-16T21:29:37

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.112495

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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27

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data/MD/6281/MD_1981729164155337730906281.json

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PO_1006110961452487571053265

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2025-04-16T18:43:29

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.035047

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/5118/MD_1290917873694883065295118.json

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PO_1006325348349213205282443

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2025-04-16T19:04:44

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.07799

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C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3018/MD_6656791701658519725123018.json

null

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PO_4948267985214893190477226

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2025-04-16T20:58:52

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_4958162741552345463891394

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2025-04-16T15:42:59

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.066422

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_4969342301757645669619063

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2025-04-16T16:45:47

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4940/MD_3777682669088121118104940.json

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PO_4969618929376719772248266

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2025-04-16T20:19:21

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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PO_1007541542488129903961399

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2025-04-16T16:49:41

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_1007765208872226305646155

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2025-04-16T20:18:09

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.182847

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_1008381433639303753135349

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2025-04-16T21:29:37

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.092081

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6849/MD_9924910211183336366156849.json

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PO_1007275217762160357342834

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2025-04-16T20:58:52

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.11696

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta120_1113" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/2996/MD_7575817375885997003052996.json

null

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PO_4433737809589972025398751

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2025-04-16T16:28:43

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.169301

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta120_1128" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8913/MD_2489276457724940193778913.json

null

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PO_4998021647081296953053637

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2025-04-16T21:37:22

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.142603

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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PO_4998257874122602731121336

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2025-04-16T16:06:20

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.155606

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null

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_704" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0311/MD_7463474326133034177710311.json

null

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PO_4999633878698008778965003

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2025-04-17T18:48:22

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.103635

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/0870/MD_1313242883475389553830870.json

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PO_4981798528778906375256024

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2025-04-16T20:13:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.06454

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_4984377116305731669796666

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2025-04-16T20:04:53

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.016527

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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27

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PO_4984757245162603472925326

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2025-04-16T20:48:21

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.11402

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1526/MD_8917563320446663021571526.json

null

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PO_4977538126406371999646857

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2025-04-16T18:11:19

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4677/MD_1638180032448696367704677.json

null

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PO_1010025037044317479294499

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2025-04-17T18:48:22

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.047267

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/8560/MD_2574839518615892221588560.json

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PO_1010375999990657910350110

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2025-04-16T21:38:17

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.172108

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6785/MD_7665318739423877932566785.json

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PO_1010576315264351595684498

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2025-04-16T16:26:23

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,660.911505

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4591/MD_3652115790470264022054591.json

null

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PO_1012705258320411396170015

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2025-04-16T16:01:29

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.092703

[ [ 0.00164837, 0.0030831, 0.00219205 ], [ -0.55721973, -0.16880405, -1.03173441 ], [ 0.00100522, -0.00161905, 0.00059302 ], [ -0.0047994, 0.00049613, 0.00017523 ], [ -0.22612483, 0.25566289, 0.20903239 ], [ 2.33082676, 1.55794394, 1.52393167 ], [ -0.22225205, -0.06335896, -0.08579483 ], [ -0.00571099, 0.00073453, 0.00107256 ], [ 0.00148513, 0.098252, 0.00795429 ], [ 0.00111176, -0.00037352, -0.00351127 ], [ -0.00438585, 0.00105054, 0.0033529 ], [ -0.00957086, -0.00253365, 0.00012864 ], [ 0.00143509, -0.0011131, -0.00163252 ], [ -1.52341119, -1.31469891, 0.06819618 ], [ 0.39354254, -0.2809808, -0.92426069 ], [ -0.0017725, -0.00075014, -0.00160844 ], [ 0.00244553, 0.0016565, -0.00156562 ], [ -0.00002171, 0.0003578, 0.00178119 ], [ -0.17385292, -0.09170063, 0.21714059 ], [ 0.00019385, 0.00133624, 0.0028921 ], [ 0.00236607, 0.00072697, -0.00013898 ], [ -0.00320265, 0.00043849, 0.00393232 ], [ 0.00135751, 0.00257958, 0.00329384 ], [ -0.00134442, 0.00101641, 0.00017783 ], [ -0.00221255, 0.00147123, 0.00122942 ], [ -0.00103601, 0.00088245, 0.00186833 ], [ -0.00050015, -0.00175597, 0.0013022 ] ]

[]

null

3.190973

0.316329

null

CO_1187038625802122796759598

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1719" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2845/MD_8798228113801995690692845.json

null

{"dihedrals": [191.0, 120.0, 119.0], "hash": "8798228113801995690692845034090757583582701423380710240214667628749945004276569613446042267562973192786628451418367245379102012610709956482041317461400115", "id": "MD_8798228113801995690692845"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

Datasets:

colabfit
/

3BPA_test_dih_beta120

Cite this dataset
Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA test dih beta120. ColabFit, 2023. https://doi.org/10.60732/09d00e4e

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

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Original data link

License

Number of unique molecular configurations

Number of atoms

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Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Collection including colabfit/3BPA_test_dih_beta120

3BPA -- ColabFit

Cite this dataset Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA test dih beta120. ColabFit, 2023. https://doi.org/10.60732/09d00e4e

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included

Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Collection including colabfit/3BPA_test_dih_beta120

Cite this dataset
Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA test dih beta120. ColabFit, 2023. https://doi.org/10.60732/09d00e4e