Dataset
HPt_NC_2022
Species content of dataset
| Name | HPt_NC_2022 |
|---|---|
| Extended ID | HPt_NC_2022__Vandermause-Xie-Lim-Owen-Kozinsky__DS_fhvr3y1alb97_0 |
| Description | A training dataset of 90,000 configurations with interaction properties between H2 and Pt(111) surfaces. |
| Authors |
Jonathan Vandermause Yu Xie Jin Soo Lim Cameron J. Owen Boris Kozinsky |
| DOI |
10.60732/831d1c4a
https://commons.datacite.org/doi.org/10.60732/831d1c4a https://doi.datacite.org/dois/10.60732%2F831d1c4a https://doi.org/10.60732/831d1c4a Cite as: Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. "HPt NC 2022." ColabFit, 2023. https://doi.org/10.60732/831d1c4a. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
H (59.55%)
Pt (40.45%) |
| Number of Configurations | 90,731 |
| Number of Atoms | 5,705,442 |
| Publication Link | https://doi.org/10.1038/s41467-022-32294-0 |
| Data Source Link | https://doi.org/10.24435/materialscloud:r0-84 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_fhvr3y1alb97_0 |
| Downloads | 5 |
| Files | colabfitspec.json |
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