Datasets:

colabfit
/

23-Single-Element-DNPs_all_trajectories

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: 23-Single-Element-DNPs all trajectories

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).

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