colabfit/3BPA_test_dih_beta150 · Datasets at Hugging Face

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2025-04-16T21:23:51

DS_199ama4h9t7m_0

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2025-04-16T18:22:38

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2025-04-16T19:56:50

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2025-04-16T21:44:51

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2025-04-16T18:09:29

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C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/0264/MD_3228637211187390697100264.json

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PO_1002747857326165883104242

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2025-04-16T18:21:33

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.201067

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1002995556335890904492341

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2025-04-16T16:03:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.25985

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1002928228896290405367955

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2025-04-16T21:12:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.170466

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/8232/MD_1027819274776026949058232.json

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PO_1003122479581124836638283

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2025-04-16T16:49:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.202026

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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_beta150_824" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8455/MD_4925465139801186349728455.json

null

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PO_1003193452364434622998909

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2025-04-16T21:12:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.946307

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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_4914776112664536092574525

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2025-04-16T16:32:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.824855

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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_4920983360384849923786556

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2025-04-16T20:25:42

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.238763

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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/8634/MD_9303799130290760216888634.json

null

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PO_4921308592683307709910537

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2025-04-16T16:54:00

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.142473

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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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[ "test_dih_beta150_1210" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/0217/MD_5111644839589391955590217.json

null

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PO_1004779100826070715557672

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2025-04-16T20:11:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.14601

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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_1004637441549260914904518

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2025-04-16T15:23:03

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.152339

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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_1005116158819047012603139

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2025-04-16T15:40:09

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.12685

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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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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7703/MD_3905250322071855473147703.json

null

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PO_1005414294616556456461125

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2025-04-16T17:26:05

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147064

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/1578/MD_1003365305365582605991578.json

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PO_1005549417501273980230011

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2025-04-16T15:18:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.133291

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1005734731544453670473525

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2025-04-16T17:29:28

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.242896

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1003713376274794859863572

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2025-04-16T21:29:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.227565

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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/4768/MD_6235931825893927611594768.json

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PO_1006495702721824435433484

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2025-04-16T17:55:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.2466

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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/6800/MD_2115518321074106218926800.json

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PO_4952560314780634158737429

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2025-04-16T20:32:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.140221

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/4782/MD_7034386384111212303714782.json

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PO_4940492043318298736462492

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2025-04-16T16:08:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.182151

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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PO_4969064642142741994128209

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2025-04-16T18:56:45

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.195708

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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 ]

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data/MD/9293/MD_1839909017146767641299293.json

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PO_4963922645471709232360552

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2025-04-16T21:22:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.256588

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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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[ "test_dih_beta150_1773" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4571/MD_1780907601082684563414571.json

null

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PO_4963747199003490806084766

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2025-04-16T22:04:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.162371

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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/6207/MD_5388919105522477254466207.json

null

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PO_4961758670423700231438430

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2025-04-16T21:22:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.144568

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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/0474/MD_8171756792690570418690474.json

null

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PO_4975945182383670685960408

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2025-04-16T21:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.224532

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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/8903/MD_1017566090666860666758903.json

null

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PO_4971119371836876645546338

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2025-04-17T18:06:06

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.249335

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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/8562/MD_1228560678078368459408562.json

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PO_4978884248973828289865236

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2025-04-16T17:25:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.158679

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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

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PO_1007718645826496433740236

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2025-04-16T20:03:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.181837

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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_1007137007096458258577819

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2025-04-16T16:56:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.140822

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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/0529/MD_1049695865269464764390529.json

null

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PO_1008942475021101146056418

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2025-04-16T18:11:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.171936

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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/4290/MD_2899115839425872222824290.json

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PO_4987795086071222055883654

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2025-04-16T17:48:04

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.23407

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4434582564147003456284434

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2025-04-16T15:45:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.161437

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4976167451654661738058019

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2025-04-16T16:56:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.246612

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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/3716/MD_5864593340604708575703716.json

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PO_4977473891887646835311469

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2025-04-16T15:40:19

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.130038

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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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[ "test_dih_beta150_1401" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3529/MD_3633749232406238611793529.json

null

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PO_1009946074782228170809480

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2025-04-16T22:04:30

DS_199ama4h9t7m_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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data/MD/9893/MD_1132791639359888203569893.json

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PO_1010166878507914402568566

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2025-04-16T21:23:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.970458

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1010683623868089533234261

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2025-04-16T20:35:09

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.189817

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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/5504/MD_1181450790016609772355504.json

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PO_1011014722197193465624939

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2025-04-16T16:55:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.179757

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1011066116453685750395021

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2025-04-17T18:06:06

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.218082

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1011789482252007791220869

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2025-04-16T16:07:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.181013

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1012076529570283620874262

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2025-04-16T21:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.012652

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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/8573/MD_1344905456013826467508573.json

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PO_1012555108077803280366166

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2025-04-16T16:32:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.170118

[ [ 0.00143585, 0.00079333, -0.00085498 ], [ -1.48125675, -0.41688569, -1.11890906 ], [ 0.00017212, 0.00035021, 0.00122667 ], [ -0.00233699, -0.00192984, -0.00031092 ], [ 0.20865561, 0.08594905, 0.39307729 ], [ 1.57984152, 1.94067123, 1.24493171 ], [ 0.21339789, 0.03332092, -0.28041124 ], [ -0.00321643, 0.00146259, -0.00165262 ], [ -0.02683382, 0.09885076, 0.09294063 ], [ -0.00062465, -0.00272826, 0.00159079 ], [ -0.0034269, 0.00146113, -0.00194393 ], [ -0.00818519, 0.00312774, -0.00176453 ], [ -0.00040176, -0.00115295, 0.00176182 ], [ -0.94292824, -1.54855131, 0.08255998 ], [ 0.51100335, -0.23172751, -0.43784824 ], [ 0.00120081, 0.00004414, -0.00038004 ], [ 0.00420164, 0.00034717, -0.00119401 ], [ -0.00189842, -0.00073331, -0.00114604 ], [ -0.03639733, 0.03779015, 0.03273827 ], [ -0.00161848, 0.00009982, 0.00154484 ], [ 0.00010629, -0.00011088, 0.00049624 ], [ -0.00327808, -0.00033337, -0.00281877 ], [ -0.00149025, 0.00000613, -0.00342124 ], [ -0.0011137, 0.00010311, 0.00117978 ], [ -0.00280452, 0.00095477, 0.00137688 ], [ -0.00090226, 0.00078366, -0.00122003 ], [ -0.00130131, -0.0019628, -0.00154924 ] ]

[]

null

2.794988

0.306977

null

CO_6232100838660399467801492

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

[ [ 1.46863787, 1.24564592, 1.08756883 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.74369239, 1.83042404, 1.10311535 ], [ 1.0202221, 0.8058468, 1.97468607 ], [ 1.35867877, 1.83189551, -1.25812691 ], [ -0.51163241, 0.72066386, -0.30881962 ], [ 0.64814657, 1.79570776, -2.43196439 ], [ 2.56494781, 2.39016138, -1.24042799 ], [ -0.35116927, 1.69203209, -2.34826687 ], [ 0.97332204, 2.43727744, -3.1403409 ], [ 3.23050518, 2.37239084, -0.07539557 ], [ 4.21795622, 2.83121722, -0.09674814 ], [ 3.33639674, 1.86091744, 2.01152107 ], [ -0.54126455, -0.58371951, -0.76748102 ], [ -1.83981462, -1.18067408, -0.21462771 ], [ 0.32249217, -1.15195917, -0.39474869 ], [ -0.52384607, -0.63145086, -1.8669952 ], [ -2.83020838, -1.67108157, -1.06042877 ], [ -2.02621515, -1.25228397, 1.16638878 ], [ -3.99804269, -2.22488145, -0.5366009 ], [ -2.69025204, -1.61974483, -2.13883076 ], [ -4.17758448, -2.29205489, 0.84039935 ], [ -4.76675588, -2.60238263, -1.20623964 ], [ -3.18770789, -1.80294678, 1.69305233 ], [ -5.08623826, -2.72416825, 1.25195129 ], [ -3.32357912, -1.85440093, 2.77059886 ], [ -1.25662353, -0.86225164, 1.82974408 ] ]

[ 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_beta150_449" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9084/MD_3117610011591251548429084.json

null

{"dihedrals": [87.0, 150.0, 299.0], "hash": "3117610011591251548429084335534625490846313800377003629986219981333504441733434689233615574025568050079645627802487092537329089137717485551863518164818896", "id": "MD_3117610011591251548429084"}

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

Datasets:

colabfit
/

3BPA_test_dih_beta150

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 beta150. ColabFit, 2023. https://doi.org/10.60732/1c4b1e1c

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_beta150

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 beta150. ColabFit, 2023. https://doi.org/10.60732/1c4b1e1c

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_beta150

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 beta150. ColabFit, 2023. https://doi.org/10.60732/1c4b1e1c