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23-Single-Element-DNPs_all_trajectories

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interatomic potential
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Cite this dataset Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs all trajectories. ColabFit, 2024. https://doi.org/10.60732/a4e0fea6

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_whwcq2rzt2of_0

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Dataset Name

23-Single-Element-DNPs all trajectories

Description

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

Dataset authors

Christopher M. Andolina, Wissam A. Saidi

Publication

https://doi.org/10.1039/D3DD00046J

Original data link

https://github.com/saidigroup/23-Single-Element-DNPs

License

GPL-3.0

Number of unique molecular configurations

108644

Number of atoms

2352424

Elements included

Ag, Al, Au, Co, Cu, Ge, I, Kr, Li, Mg, Mo, Nb, Ni, Os, Pb, Pd, Pt, Re, Sb, Sr, Ti, Zn, Zr

Properties included

energy, atomic forces, 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).

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

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Collection including colabfit/23-Single-Element-DNPs_all_trajectories