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 |
| 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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ta (100.0%)
|
| Number of Configurations | 363 |
| Number of Atoms | 4,224 |
| 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 | |
| ColabFit ID | DS_rgtu2lkgv5rq_0 |
| Downloads | 10 |
| Files | colabfitspec.json |
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