Datasets:

colabfit
/

Ta_Linear_JCP2014

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-2.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Ta Linear JCP2014

Cite this dataset
Thompson, A. P., Swiler, L. P., Trott, C. R., Foiles, S. M., and Tucker, G. J. Ta Linear JCP2014. ColabFit, 2023. https://doi.org/10.60732/da9afef7

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https://materials.colabfit.org/id/DS_rgtu2lkgv5rq_0

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Dataset Name

Ta Linear JCP2014

Description

This data set was originally used to generate a linear SNAP potential for solid and liquid tantalum as published in Thompson, A.P. et. al, J. Comp. Phys. 285 (2015) 316-330.

Dataset authors

Aidan P. Thompson, Laura P. Swiler, Christian R. Trott, Stephen M. Foiles, Garritt J. Tucker

Publication

https://doi.org/10.1016/j.jcp.2014.12.018

Original data link

https://github.com/FitSNAP/FitSNAP/tree/master/examples/Ta_Linear_JCP2014

License

GPL-2.0-only

Number of unique molecular configurations

363

Number of atoms

4224

Elements included

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 Thompson, A. P., Swiler, L. P., Trott, C. R., Foiles, S. M., and Tucker, G. J. Ta Linear JCP2014. ColabFit, 2023. https://doi.org/10.60732/da9afef7