Dataset

Ta_Linear_JCP2014


Download Original Data Files 2.9 MB
Download Dataset Parquet Files 254.9 KB
Download Dataset XYZ Files 140.5 KB
Find on Hugging Face 🤗

Species content of dataset


Name :
Ta_Linear_JCP2014
Authors :
Aidan P. Thompson, Laura P. Swiler, Christian R. Trott, Stephen M. Foiles, Garritt J. Tucker
Description :
This data set was originally used to generate a linear SNAP potential for solid and liquid tantalum as published in Thompson, A.P. et. al, J. Comp. Phys. 285 (2015) 316-330.
DOI :
https://doi.org/10.60732/da9afef7 https://commons.datacite.org/doi.org/10.60732/da9afef7
Cite As :
Thompson, A. P., Swiler, L. P., Trott, C. R., Foiles, S. M., and Tucker, G. J. "Ta Linear JCP2014." ColabFit, 2023. https://doi.org/10.60732/da9afef7.
ColabFit ID :
DS_rgtu2lkgv5rq_0
Extended ID :
Ta_Linear_JCP2014__Thompson-Swiler-Trott-Foiles-Tucker__DS_rgtu2lkgv5rq_0
Date Added :
2023-11-29
License :
GPL-2.0-only
Downloads :
25
Num. Configurations :
363
Num. Atoms :
4,224
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ta (100.0%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1016/j.jcp.2014.12.018
Data Source Link :
https://github.com/FitSNAP/FitSNAP/tree/master/examples/Ta_Linear_JCP2014
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.