colabfit/sGDML_Aspirin_ccsd_NC2018_train · Datasets at Hugging Face

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2025-04-16T15:42:59

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2025-04-16T15:44:18

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2025-04-16T18:35:06

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2025-04-16T17:38:30

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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PO_4484109635123655899903531

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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PO_4559376567147635923754476

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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2025-04-17T17:35:57

DS_xy48avqcknnk_0

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PO_1059138746689222666221236

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2025-04-16T21:13:01

DS_xy48avqcknnk_0

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PO_4641401446801050645747998

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2025-04-17T17:45:49

DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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2025-04-16T19:49:39

DS_xy48avqcknnk_0

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2025-04-16T21:28:46

DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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DS_xy48avqcknnk_0

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C9H8O4

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2025-04-16T21:17:32

DS_xy48avqcknnk_0

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Psi4

CCSD

-17,591.875054

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C9H8O4

A9B8C4

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

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Datasets:

colabfit
/

sGDML_Aspirin_ccsd_NC2018_train

Cite this dataset
Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Aspirin ccsd NC2018 train. ColabFit, 2023. https://doi.org/10.60732/51775b8b

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_Aspirin_ccsd_NC2018_train

sGDML -- ColabFit

Cite this dataset Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Aspirin ccsd NC2018 train. ColabFit, 2023. https://doi.org/10.60732/51775b8b

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_Aspirin_ccsd_NC2018_train

Cite this dataset
Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Aspirin ccsd NC2018 train. ColabFit, 2023. https://doi.org/10.60732/51775b8b