Dataset
23-Single-Element-DNPs_all_trajectories
Species content of dataset
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| Name | 23-Single-Element-DNPs_all_trajectories |
|---|---|
| Extended ID | 23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0 |
| Description | The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element. |
| Authors |
Christopher M. Andolina Wissam A. Saidi |
| DOI |
10.60732/a4e0fea6
https://commons.datacite.org/doi.org/10.60732/a4e0fea6 https://doi.datacite.org/dois/10.60732%2Fa4e0fea6 https://doi.org/10.60732/a4e0fea6 Cite as: Andolina, C. M., and Saidi, W. A. "23-Single-Element-DNPs all trajectories." ColabFit, 2024. https://doi.org/10.60732/a4e0fea6. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ag (3.13%)
Al (6.14%) Au (3.44%) Co (3.25%) Cu (12.36%) Ge (3.28%) I (4.53%) Kr (4.14%) Li (4.04%) Mg (2.43%) Mo (2.86%) Nb (2.33%) Ni (3.2%) Os (2.22%) Pb (2.38%) Pd (7.32%) Pt (7.92%) Re (5.68%) Sb (4.7%) Sr (3.11%) Ti (2.53%) Zn (4.81%) Zr (4.2%) |
| Number of Configurations | 108,644 |
| Number of Atoms | 2,352,424 |
| Publication Link | https://doi.org/10.1039/D3DD00046J |
| Data Source Link | https://github.com/saidigroup/23-Single-Element-DNPs |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_whwcq2rzt2of_0 |
| Downloads | 17 |
| Files | colabfitspec.json |
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