Dataset

Ta_Linear_JCP2014


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Name :
Ta_Linear_JCP2014
Extended ID :
Ta_Linear_JCP2014__Thompson-Swiler-Trott-Foiles-Tucker__DS_rgtu2lkgv5rq_0
ColabFit ID :
DS_rgtu2lkgv5rq_0
Files :
colabfitspec.json
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.
Authors :
Aidan P. Thompson, Laura P. Swiler, Christian R. Trott, Stephen M. Foiles, Garritt J. Tucker
DOI :
10.60732/da9afef7 https://commons.datacite.org/doi.org/10.60732/da9afef7 https://doi.datacite.org/dois/10.60732%2Fda9afef7 https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
363
Num. Atoms :
4,224
Downloads :
24
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
Configuration Sets by Name :
Configuration Sets by ID :
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