Datasets:

colabfit
/

WBe_PRB2019

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: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: WBe PRB2019

Cite this dataset
Wood, M. A., Cusentino, M. A., Wirth, B. D., and Thompson, A. P. WBe PRB2019. ColabFit, 2023. https://doi.org/10.60732/7500db4b

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_yq2whjjndyq5_0

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Dataset Name

WBe PRB2019

Description

This data set was originally used to generate a multi-component linear SNAP potential for tungsten and beryllium as published in Wood, M. A., et. al. Phys. Rev. B 99 (2019) 184305. This data set was developed for the purpose of studying plasma material interactions in fusion reactors.

Dataset authors

Mitchell A. Wood, Mary Alice Cusentino, Brian D. Wirth, Aidan P. Thompson

Publication

https://doi.org/10.1103/PhysRevB.99.184305

Original data link

https://github.com/FitSNAP/FitSNAP/tree/master/examples/WBe_PRB2019

License

CC-BY-4.0

Number of unique molecular configurations

25055

Number of atoms

524332

Elements included

Be, W

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 Wood, M. A., Cusentino, M. A., Wirth, B. D., and Thompson, A. P. WBe PRB2019. ColabFit, 2023. https://doi.org/10.60732/7500db4b