colabfit/sGDML_Toluene_ccsdt_NC2018_test · Datasets at Hugging Face

PO_1000771807439639969679863

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2025-04-16T21:38:17

DS_ega58h2u9rwr_0

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2025-04-16T21:22:14

DS_ega58h2u9rwr_0

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2025-04-16T20:25:58

DS_ega58h2u9rwr_0

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2025-04-16T17:13:54

DS_ega58h2u9rwr_0

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2025-04-16T20:38:42

DS_ega58h2u9rwr_0

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2025-04-16T21:14:40

DS_ega58h2u9rwr_0

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data/MD/1306/MD_8584834214026679999611306.json

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2025-04-16T21:51:00

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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PO_4979509644981480903877830

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2025-04-16T18:40:35

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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C7H8

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data/MD/1306/MD_8584834214026679999611306.json

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PO_4448617039262128121659985

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2025-04-16T20:04:52

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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C7H8

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data/MD/1306/MD_8584834214026679999611306.json

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PO_4449197007285735185864731

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2025-04-16T17:42:29

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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C7H8

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data/MD/1306/MD_8584834214026679999611306.json

null

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PO_4464180837551851813451149

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2025-04-16T20:22:20

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_1014469259962774265066083

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2025-04-16T21:51:00

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,363.133481

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_1051589790734488320599913

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2025-04-16T16:31:02

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.893738

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_1015896034981377978685789

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2025-04-16T15:44:43

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,363.068315

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C7H8

A8B7

[ "C", "H" ]

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data/MD/1306/MD_8584834214026679999611306.json

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PO_1052128558907878084070934

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2025-04-16T20:08:38

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.797044

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C7H8

A8B7

[ "C", "H" ]

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data/MD/1306/MD_8584834214026679999611306.json

null

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PO_4563915579788486236307833

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2025-04-16T22:03:29

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.666074

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C7H8

A8B7

[ "C", "H" ]

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data/MD/1306/MD_8584834214026679999611306.json

null

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PO_4571203649210684283058031

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2025-04-16T21:14:40

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.782597

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2025-04-16T17:26:50

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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2025-04-16T21:51:46

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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data/MD/1306/MD_8584834214026679999611306.json

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PO_4632783728413901338583278

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2025-04-16T18:45:21

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_1060017808189631030822462

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2025-04-16T21:28:46

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.934666

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_1060119840360196797363908

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2025-04-17T18:06:06

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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C7H8

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data/MD/1306/MD_8584834214026679999611306.json

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PO_1061109479282621251300425

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2025-04-16T21:21:56

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_4670566435479334252400336

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2025-04-16T16:56:18

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,363.292242

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_1020477676640124865038520

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2025-04-16T18:44:42

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.757632

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C7H8

A8B7

[ "C", "H" ]

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15

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data/MD/1306/MD_8584834214026679999611306.json

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PO_4686377797395189343277776

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2025-04-16T17:39:46

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,363.384856

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

null

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PO_1063907454671296334869448

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2025-04-16T19:57:28

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.970592

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_1064927124275625600689944

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2025-04-16T15:18:29

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.728495

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2025-04-16T21:30:02

DS_ega58h2u9rwr_0

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Psi4

CCSD(T)

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2025-04-16T18:34:37

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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PO_1023579531544087294911835

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2025-04-17T17:35:57

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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C7H8

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PO_1068584961458084469247448

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2025-04-16T17:15:37

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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PO_5019263669041011118939618

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2025-04-16T18:28:43

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_5014796412985647609382611

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2025-04-16T16:07:38

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.62675

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_5030244436282302174482644

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2025-04-16T17:21:11

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.770938

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_1029103666002334574864429

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2025-04-16T20:21:52

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,363.005886

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C7H8

A8B7

[ "C", "H" ]

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15

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data/MD/1306/MD_8584834214026679999611306.json

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PO_1078811594642378662784185

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2025-04-16T20:04:36

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,363.116373

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C7H8

A8B7

[ "C", "H" ]

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15

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data/MD/1306/MD_8584834214026679999611306.json

null

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PO_1080405285842841984128026

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2025-04-16T21:12:08

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.832795

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C7H8

A8B7

[ "C", "H" ]

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data/MD/1306/MD_8584834214026679999611306.json

null

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PO_5146511835455119241074994

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2025-04-16T17:16:57

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,363.180097

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2025-04-16T18:34:51

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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data/MD/1306/MD_8584834214026679999611306.json

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PO_5197368955031271116586893

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2025-04-16T18:14:48

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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C7H8

A8B7

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data/MD/1306/MD_8584834214026679999611306.json

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PO_5219062952984205826209948

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2025-04-16T18:57:59

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,362.767148

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C7H8

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PO_1033626845678625237810667

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2025-04-16T17:49:42

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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C7H8

A8B7

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PO_5244239573220423708298393

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2025-04-17T17:35:57

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

-7,363.04825

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C7H8

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PO_5251380082148610740932156

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2025-04-16T17:15:37

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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2025-04-16T17:19:09

DS_ega58h2u9rwr_0

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Psi4

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2025-04-16T18:07:18

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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PO_5246929198406970970075833

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2025-04-16T20:09:34

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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2025-04-16T17:44:43

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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2025-04-16T17:35:02

DS_ega58h2u9rwr_0

1

Psi4

CCSD(T)

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2025-04-16T16:08:14

DS_ega58h2u9rwr_0

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2025-04-16T19:57:46

DS_ega58h2u9rwr_0

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2025-04-16T16:08:23

DS_ega58h2u9rwr_0

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Datasets:

colabfit
/

sGDML_Toluene_ccsdt_NC2018_test

Cite this dataset
Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Toluene ccsdt NC2018 test. ColabFit, 2023. https://doi.org/10.60732/52a54ab9

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/sGDML_Toluene_ccsdt_NC2018_test

sGDML -- ColabFit

Cite this dataset Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Toluene ccsdt NC2018 test. ColabFit, 2023. https://doi.org/10.60732/52a54ab9

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/sGDML_Toluene_ccsdt_NC2018_test

Cite this dataset
Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Toluene ccsdt NC2018 test. ColabFit, 2023. https://doi.org/10.60732/52a54ab9