Dataset
HPt_NC_2022
Download Dataset XYZ files Download Dataset Parquet files
| 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 | 90,740 |
| Number of Atoms | 5,706,023 |
| Links |
https://doi.org/10.24435/materialscloud:r0-84 https://doi.org/10.1038/s41467-022-32294-0 |
| Configuration Sets by Name |
H2_H2/Pt(III) — H2 configurations from H/Pt(III) Pt-bulk_H2/Pt(III) — Pt-bulk configurations from H/Pt(III) Pt-surface_H2/Pt(III) — Pt-surface configurations from H/Pt(III) PtH_H2/Pt(III) — PtH configurations from H/Pt(III) |
| Configuration Sets by ID |
CS_0d9mv1i0zuuu_0 CS_3c7t45f33dfi_0 CS_kxbr0cvfdw5b_0 CS_ruhapsngzhpv_0 |
| Calculated Properties | |
| ColabFit ID | DS_fhvr3y1alb97_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.