Dataset
AgPd_NPJ_2021
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| Name | AgPd_NPJ_2021 |
|---|---|
| Extended ID | AgPd_NPJ_2021__Rosenbrock-Gubaev-Shapeev-Partay-Bernstein-Csanyi-Hart__DS_y5m3hunroa7x_0 |
| Description | The dataset consists of energies, forces and virials for DFT-VASP-generated Ag-Pd systems. The data was used to fit an active learned dataset which was used to compare MTP- and SOAP-GAP-generated potentials. |
| Authors |
Conrad W. Rosenbrock Konstantin Gubaev Alexander V. Shapeev Livia B. Pártay Noam Bernstein Gábor Csányi Gus L. W. Hart |
| DOI |
10.60732/b0e39006
https://commons.datacite.org/doi.org/10.60732/b0e39006 https://doi.datacite.org/dois/10.60732%2Fb0e39006 https://doi.org/10.60732/b0e39006 Cite as: Rosenbrock, C. W., Gubaev, K., Shapeev, A. V., Pártay, L. B., Bernstein, N., Csányi, G., and Hart, G. L. W. "AgPd NPJ 2021." ColabFit, 2023. https://doi.org/10.60732/b0e39006. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ag (49.9%)
Pd (50.1%) |
| Number of Configurations | 993 |
| Number of Atoms | 7,260 |
| Publication Link | https://doi.org/10.1038/s41524-020-00477-2 |
| Data Source Link | https://github.com/msg-byu/agpd |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_y5m3hunroa7x_0 |
| Downloads | 7 |
| Files | colabfitspec.json |
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