colabfit/QM7b_AlphaML · Datasets at Hugging Face

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2025-04-16T20:58:52

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2025-04-16T17:38:30

DS_3a5xucj4yqa8_0

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2025-04-16T18:33:38

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2025-04-17T17:45:49

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2025-04-16T16:03:23

DS_3a5xucj4yqa8_0

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2025-04-16T18:23:00

DS_3a5xucj4yqa8_0

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PO_1002832362054582664305981

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2025-04-16T18:35:06

DS_3a5xucj4yqa8_0

1

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C6H8O

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PO_1002983181562473105515205

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2025-04-16T17:52:43

DS_3a5xucj4yqa8_0

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C5H8O2

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PO_1003008973615431139160862

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2025-04-16T17:33:30

DS_3a5xucj4yqa8_0

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C4H6N2S

A6B4C2D

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PO_1003030604080448644844092

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2025-04-16T16:48:30

DS_3a5xucj4yqa8_0

1

Psi4

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null

CO_1142235140215370866271139

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C5H8O2

A8B5C2

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PO_1003068931379139176688226

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2025-04-16T16:29:31

DS_3a5xucj4yqa8_0

1

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CO_8668274304454431622106466

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C4H3NO2

A4B3C2D

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PO_1003152899916160489228621

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2025-04-16T16:08:33

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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CO_1145454934647231483128288

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C5H8N2

A8B5C2

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PO_1003163229440202564046529

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2025-04-16T21:12:08

DS_3a5xucj4yqa8_0

1

Psi4

CCSD

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CO_1510276636705205483997575

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C5H12N2

A12B5C2

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data/MD/6442/MD_1239980642178747831426442.json

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PO_1003133310404607627341306

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2025-04-16T16:46:57

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_1077310020030792397867042

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C3H7NO

A7B3CD

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PO_1003165249510777404169579

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2025-04-16T20:03:00

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_7022503371821996210547541

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C4H8N2O

A8B4C2D

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data/MD/3731/MD_1027429526537341432113731.json

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PO_1003291700076769908611320

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2025-04-16T19:02:01

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_9344349787217607873969566

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C6H8S

A8B6C

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data/MD/3609/MD_6834154471668263489273609.json

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PO_1003275922950800243559201

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2025-04-16T21:13:01

DS_3a5xucj4yqa8_0

1

Psi4

CCSD

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null

CO_1262721370278488991970513

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C6H8

C3H4

A4B3

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4656/MD_2793062851916791694934656.json

null

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PO_1003229849654770389161380

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2025-04-16T21:28:46

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

-9,445.555238

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null

CO_4287218438066686593189540

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C5H10O2

A10B5C2

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PO_1003220434933856202726282

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2025-04-16T21:37:17

DS_3a5xucj4yqa8_0

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Psi4

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C4H7NO2

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PO_1000847864095833517130565

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2025-04-16T17:08:59

DS_3a5xucj4yqa8_0

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C4H6N2O

A6B4C2D

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PO_1000817395554714015055249

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2025-04-16T17:11:08

DS_3a5xucj4yqa8_0

1

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DFT-B3LYP

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C4H5NOS

A5B4CDE

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PO_1000810773474525584032725

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2025-04-16T18:22:11

DS_3a5xucj4yqa8_0

1

Psi4

CCSD

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CO_1265393361311748890296272

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C4H8N2O

A8B4C2D

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PO_1000970851351754692687976

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2025-04-16T15:41:55

DS_3a5xucj4yqa8_0

1

Psi4

CCSD

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CO_4764111875571773419443274

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C5H11N

A11B5C

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PO_1000992932382335667179672

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2025-04-16T19:57:46

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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CO_2142741451598555005956324

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C5H8N2

A8B5C2

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PO_1001175407280706400264683

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2025-04-16T15:43:19

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_8988525168257117681677669

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C5H5N

A5B5C

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

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PO_1001160404974975864345949

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2025-04-16T16:56:16

DS_3a5xucj4yqa8_0

1

Psi4

CCSD

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CO_9017161056780551470109300

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C5H10O2

A10B5C2

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PO_1001282786163347192730709

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2025-04-16T16:08:59

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_8295704402268464830033810

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C5H10O2

A10B5C2

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PO_1001363586553701192172611

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2025-04-16T21:43:16

DS_3a5xucj4yqa8_0

1

Psi4

CCSD

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[]

null

CO_7272733420497094229766872

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C5H4N2

A5B4C2

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

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PO_1001461645458906347298096

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2025-04-17T18:06:06

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_1230996174745583638185189

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C6H10O

A10B6C

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

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data/MD/8419/MD_4970524402400849801808419.json

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PO_1001416039865832173567087

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2025-04-16T16:49:26

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_4879395079984022409531505

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C5H7NO

A7B5CD

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

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PO_1001513917682748838561029

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2025-04-16T18:27:12

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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C6H10O

A10B6C

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PO_1001613758732573973235091

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2025-04-16T17:10:51

DS_3a5xucj4yqa8_0

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Psi4

DFT-B3LYP

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C4H7N3

A7B4C3

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PO_1001643236513253136776068

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2025-04-16T22:03:29

DS_3a5xucj4yqa8_0

1

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DFT-B3LYP

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C5H7NO

A7B5CD

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PO_1001686358842298974848560

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2025-04-16T15:43:58

DS_3a5xucj4yqa8_0

1

Psi4

CCSD

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null

CO_5580194231834043046427386

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C4H6N2O

A6B4C2D

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PO_1001827838409097700906098

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2025-04-16T17:45:49

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_5096047030566907194719026

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C4H7NO2

A7B4C2D

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data/MD/1648/MD_1019779045026245844841648.json

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PO_1001833502455728480786831

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2025-04-16T17:17:21

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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CO_6926274629466014327509772

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C5H11N

A11B5C

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data/MD/5202/MD_1086845055867124744315202.json

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PO_1001873568768117459402624

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2025-04-16T18:16:44

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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[]

null

CO_8967088735406306768524731

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C4H5N3

A5B4C3

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

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PO_1001848394261649632694596

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2025-04-16T19:57:19

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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[]

null

CO_2656180856647054296223262

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C5H8N2

A8B5C2

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

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PO_1001858791587799076800409

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2025-04-16T16:28:13

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

-9,879.131115

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null

CO_2516783851177208703932310

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C4H9NO2

A9B4C2D

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

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PO_1001783162085694312456009

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2025-04-16T21:37:22

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

-8,863.683273

[]

null

CO_3629147637423119691546822

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C5H9NO

A9B5CD

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PO_1001950150468274539978674

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2025-04-16T18:06:19

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

-8,325.245121

[]

null

CO_4383257510128295741709532

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C6H4O

A6B4C

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

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5281/MD_1182352725711461463025281.json

null

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PO_1002006153196986809030478

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2025-04-16T21:14:40

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

-7,295.304438

[]

null

CO_5649085365156274934088004

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C5H4O

A5B4C

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

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PO_1002018109582482741221691

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2025-04-16T16:23:01

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_7282098501471618003205471

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C5H6O2

A6B5C2

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PO_1002260094784272143636158

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2025-04-16T18:55:10

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_4471382207997660853595564

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C3H5NO2S

A5B3C2DE

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PO_1002281407141849600179891

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2025-04-16T16:08:59

DS_3a5xucj4yqa8_0

1

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CCSD

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CO_1260202041881968814719077

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C5H6O

A6B5C

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PO_1002242028460629034444361

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2025-04-16T20:43:32

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_4193742025979712690205478

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C4H8N2O

A8B4C2D

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data/MD/0737/MD_5917123622766142521360737.json

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PO_1002225969571390988273752

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2025-04-16T15:43:22

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_1171501324266529760115277

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C6H11N

A11B6C

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PO_1002163220857694835203125

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2025-04-16T17:45:08

DS_3a5xucj4yqa8_0

1

Psi4

DFT-B3LYP

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null

CO_3629147637423119691546822

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C5H9NO

A9B5CD

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PO_1002117309953678578561442

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2025-04-16T15:43:59

DS_3a5xucj4yqa8_0

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C3H5N

A5B3C

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PO_1002431975396177696725942

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2025-04-16T16:47:21

DS_3a5xucj4yqa8_0

1

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C5H10N2

A10B5C2

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PO_1000027507757264767164507

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2025-04-16T22:04:30

DS_3a5xucj4yqa8_0

1

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C4H6N2O

A6B4C2D

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PO_1000223178120789340885152

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2025-04-16T18:30:46

DS_3a5xucj4yqa8_0

1

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C5H11N

A11B5C

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PO_1000217882660433004730887

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2025-04-16T17:39:39

DS_3a5xucj4yqa8_0

1

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DFT-B3LYP

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null

CO_1039019203503479611048349

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C5H6N2

A6B5C2

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

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PO_1000278893750050623757672

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2025-04-16T21:04:14

DS_3a5xucj4yqa8_0

1

Psi4

CCSD

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null

CO_5645519579959502944391889

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C5H9NO

A9B5CD

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PO_1000145766901639709569250

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2025-04-16T20:23:59

DS_3a5xucj4yqa8_0

1

Psi4

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C4H8N2O

A8B4C2D

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

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3316/MD_4404751906793830898773316.json

null

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PO_1000327514248890453902450

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2025-04-16T18:34:51

DS_3a5xucj4yqa8_0

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Psi4

DFT-B3LYP

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C6H14O

A14B6C

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3821/MD_1644913775479968107153821.json

null

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Datasets:

colabfit
/

QM7b_AlphaML

Cite this dataset
Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M., and Jr, R. A. D. QM7b AlphaML. ColabFit, 2023. https://doi.org/10.60732/8fb1d4c7

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:

Cite this dataset Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M., and Jr, R. A. D. QM7b AlphaML. ColabFit, 2023. https://doi.org/10.60732/8fb1d4c7

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:

Cite this dataset
Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M., and Jr, R. A. D. QM7b AlphaML. ColabFit, 2023. https://doi.org/10.60732/8fb1d4c7