colabfit/Si-H-GAP_reference

Cite this dataset

Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. Si-H-GAP reference. ColabFit, 2023. https://doi.org/10.60732/54bc0a93

This 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_a3v4bu6mts6b_0

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Dataset Name

Si-H-GAP reference

Description

A reference set of configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations were used to evaluate training on a GAP model.

Dataset authors

Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Goodnick, Gábor Csányi, Gergely T. Zimányi

Publication

https://doi.org/10.1103/PhysRevMaterials.6.065603

Original data link

https://github.com/dgunruh/Si-H-GAP

License

CC-BY-4.0

Number of unique molecular configurations

114

Number of atoms

24895

Elements included

H, Si

Properties included

energy, atomic forces, cauchy stress

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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).
  

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• Parquet parsing: example code
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema