Datasets:

colabfit
/

W_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: W PRB2019

Cite this dataset
Byggmästar, J., Hamedani, A., Nordlund, K., and Djurabekova, F. W PRB2019. ColabFit, 2023. https://doi.org/10.60732/6367ea51

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_gh9s2sopu064_0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org

Dataset Name

W PRB2019

Description

This dataset was originally designed to fit a GAP potential with a specific focus on properties relevant for simulations of radiation-induced collision cascades and the damage they produce, including a realistic repulsive potential for short-range many-body cascade dynamics and a good description of the liquid phase.

Dataset authors

Jesper Byggmästar, Ali Hamedani, Kai Nordlund, Flyura Djurabekova

Publication

https://doi.org/10.1103/PhysRevB.100.144105

Original data link

https://gitlab.com/acclab/gap-data/-/tree/master/W/2019-05-24

License

CC-BY-4.0

Number of unique molecular configurations

3528

Number of atoms

42068

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 Byggmästar, J., Hamedani, A., Nordlund, K., and Djurabekova, F. W PRB2019. ColabFit, 2023. https://doi.org/10.60732/6367ea51