Datasets:

colabfit
/

W-14

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: cc0-1.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: W-14

Cite this dataset
Szlachta, W. J., Bartók, A. P., and Csányi, G. W-14. ColabFit, 2023. https://doi.org/10.60732/8d093f34

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_kk4a8u1eo42m_0

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Dataset Name

W-14

Description

158,000 diverse atomic environments of elemental tungsten.Includes DFT-PBE energies, forces and stresses for tungsten; periodic unit cells in the range of 1-135 atoms, including bcc primitive cell, 128-atom bcc cell, vacancies, low index surfaces, gamma-surfaces, and dislocation cores.

Dataset authors

Wojciech J. Szlachta, Albert P. Bartók, Gábor Csányi

Publication

https://doi.org/10.1103/PhysRevB.90.104108

Original data link

https://qmml.org/datasets.html

License

CC0-1.0

Number of unique molecular configurations

9471

Number of atoms

158304

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 Szlachta, W. J., Bartók, A. P., and Csányi, G. W-14. ColabFit, 2023. https://doi.org/10.60732/8d093f34