Datasets:

colabfit
/

Si_PRX_GAP

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: gpl-3.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Si PRX GAP

Cite this dataset
Bartók, A. P., Kermode, J., Bernstein, N., and Csányi, G. Si PRX GAP. ColabFit, 2023. https://doi.org/10.60732/8e9bc5b0

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https://materials.colabfit.org/id/DS_u9wd92plbetq_0

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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

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. If cs/ 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).

Cite this dataset Bartók, A. P., Kermode, J., Bernstein, N., and Csányi, G. Si PRX GAP. ColabFit, 2023. https://doi.org/10.60732/8e9bc5b0