Dataset
HPt_NC_2022
Download Dataset XYZ file
| Name | HPt_NC_2022 |
|---|---|
| Extended ID | HPt_NC_2022_VandermauseXieLimOwenKozinsky__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. |
| Elements |
H (59.55%) Pt (40.45%) |
| Number of Data Objects | 90,740 |
| 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_ruhapsngzhpv_0 CS_kxbr0cvfdw5b_0 CS_3c7t45f33dfi_0 CS_0d9mv1i0zuuu_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_fhvr3y1alb97_0 |
| Files | colabfitspec.json |
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