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End of preview. Expand
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Cite this dataset
Bartók, A. P., Kermode, J., Bernstein, N., and Csányi, G. Si PRX GAP. ColabFit, 2023. https://doi.org/10.60732/8e9bc5b0
Cite this dataset
Bartók, A. P., Kermode, J., Bernstein, N., and Csányi, G. Si PRX GAP. ColabFit, 2023. https://doi.org/10.60732/8e9bc5b0This 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_u9wd92plbetq_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Si PRX GAP
Description
The original DFT training data for the general-purpose silicon interatomic potential described in the associated publication. The kinds of configuration that we include are chosen using intuition and past experience to guide what needs to be included to obtain good coverage pertaining to a range of properties.
Dataset authors
Albert P. Bartók, James Kermode, Noam Bernstein, Gábor Csányi
Publication
https://doi.org/10.1103/PhysRevX.8.041048
Original data link
https://doi.org/10.17863/CAM.65004
License
GPL-3.0
Number of unique molecular configurations
2231
Number of atoms
162365
Elements included
Si
Properties included
energy, cauchy stress
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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