Dataset

W_PRB2019

Download Original Data Files 33.6 MB

Download Dataset Parquet Files 3.2 MB

Download Dataset XYZ Files 1.3 MB

Find on Hugging Face 🤗

Species content of dataset

Dataset viewer powered by Hugging Face

Name :

W_PRB2019

Extended ID :

W_PRB2019__Byggmastar-Hamedani-Nordlund-Djurabekova__DS_gh9s2sopu064_0

ColabFit ID :

DS_gh9s2sopu064_0

Files :

colabfitspec.json

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.

Authors :

Jesper Byggmästar, Ali Hamedani, Kai Nordlund, Flyura Djurabekova

DOI :

10.60732/6367ea51 https://commons.datacite.org/doi.org/10.60732/6367ea51 https://doi.datacite.org/dois/10.60732%2F6367ea51 https://doi.org/10.60732/6367ea51 Cite as: Byggmästar, J., Hamedani, A., Nordlund, K., and Djurabekova, F. "W PRB2019." ColabFit, 2023. https://doi.org/10.60732/6367ea51.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

3,528

Num. Atoms :

42,068

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

W (100.0%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

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

Data Source Link :

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

Configuration Sets by Name :

Configuration Sets by ID :

Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.