Dataset

W_PRB2019


Download Original Data Files 33.6 MB
Download Dataset Parquet Files 3.2 MB
Download Dataset XYZ Files 1.9 MB
Find on Hugging Face 🤗

Species content of dataset


Name :
W_PRB2019
Authors :
Jesper Byggmästar, Ali Hamedani, Kai Nordlund, Flyura Djurabekova
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.
DOI :
https://doi.org/10.60732/6367ea51 https://commons.datacite.org/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.
ColabFit ID :
DS_gh9s2sopu064_0
Extended ID :
W_PRB2019__Byggmastar-Hamedani-Nordlund-Djurabekova__DS_gh9s2sopu064_0
Date Added :
2023-04-24
License :
CC-BY-4.0
Downloads :
45
Num. Configurations :
3,528
Num. Atoms :
42,068
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
Dataset viewer powered by Hugging Face
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.