Dataset
Si_PRX_GAP
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| Name | Si_PRX_GAP |
|---|---|
| Extended ID | Si_PRX_GAP__Bartok-Kermode-Bernstein-Csanyi__DS_u9wd92plbetq_0 |
| Description | The original DFT training data for the general-purpose silicon interatomic potential described in the associated publication. The kinds of configuration that we include are chosen using intuition and past experience to guide what needs to be included to obtain good coverage pertaining to a range of properties. |
| Authors |
Albert P. Bartók James Kermode Noam Bernstein Gábor Csányi |
| DOI |
10.60732/8e9bc5b0
https://commons.datacite.org/doi.org/10.60732/8e9bc5b0 https://doi.datacite.org/dois/10.60732%2F8e9bc5b0 https://doi.org/10.60732/8e9bc5b0 Cite as: Bartók, A. P., Kermode, J., Bernstein, N., and Csányi, G. "Si PRX GAP." ColabFit, 2023. https://doi.org/10.60732/8e9bc5b0. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
cauchy_stress energy |
| Elements |
Si (100.0%)
|
| Number of Configurations | 2,231 |
| Number of Atoms | 162,365 |
| Publication Link | https://doi.org/10.1103/PhysRevX.8.041048 |
| Data Source Link | https://doi.org/10.17863/CAM.65004 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_u9wd92plbetq_0 |
| Downloads | 11 |
| Files | colabfitspec.json |
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