Dataset
AgPd_NPJ_2021
Download Dataset XYZ files Download Dataset Parquet files
| Name | AgPd_NPJ_2021 |
|---|---|
| Extended ID | AgPd_NPJ_2021__Rosenbrock-Gubaev-Shapeev-Pártay-Bernstein-Csányi-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 (49.36%) Pd (50.64%) |
| Number of Configurations | 1,691 |
| Number of Atoms | 14,180 |
| Links |
https://github.com/msg-byu/agpd https://doi.org/10.1038/s41524-020-00477-2 |
| Configuration Sets by Name |
AgPd_NPJ_2021_bcc — 775 enumerated BCC configurations selected IID within the Cluster Expansion basis. AgPd_NPJ_2021_fcc — 775 enumerated FCC configurations selected IID within the Cluster Expansion basis. AgPd_NPJ_2021_pathway — Contains the 11 images for the transition pathway discussed in the paper. AgPd_NPJ_2021_unrelaxed — Contains 65 unrelaxed enumerated structures that are seeds for the phonon calculations. AgPd_NPJ_2021_relaxed — Contains relaxed versions of respective unrelaxed structures |
| Configuration Sets by ID |
CS_1h8g4vrra69z_0 CS_4jhbgjk40c4x_0 CS_4v99mww18qag_0 CS_f6uaqjie61ui_0 CS_jdl0351kgl15_0 |
| Calculated Properties | |
| ColabFit ID | DS_y5m3hunroa7x_0 |
| Files | colabfitspec.json |
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.