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End of preview. Expand in Data Studio
Cite this dataset
Li, H., Zhou, M., Sebastian, J., Wu, J., and Gu, M. AFF JCP 2022. ColabFit, 2023. https://doi.org/10.60732/82344f5c
Cite this dataset
Li, H., Zhou, M., Sebastian, J., Wu, J., and Gu, M. AFF JCP 2022. ColabFit, 2023. https://doi.org/10.60732/82344f5cThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_5lhmgnxhuia3_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
AFF JCP 2022
Description
Approximately 145,000 configurations of alkane, aspirin, alpha-glucose and uracil, partly taken from the MD-17 dataset, used in training an 'Atomic Neural Net' model.
Dataset authors
Hao Li, Musen Zhou, Jessalyn Sebastian, Jianzhong Wu, Mengyang Gu
Publication
https://doi.org/10.1063/5.0088017
Original data link
https://github.com/UncertaintyQuantification/AFF/tree/master
License
GPL-3.0
Number of unique molecular configurations
143756
Number of atoms
1911045
Elements included
C, H, N, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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