Dataset

HPt_NC_2022


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Name :
HPt_NC_2022
Extended ID :
HPt_NC_2022__Vandermause-Xie-Lim-Owen-Kozinsky__DS_fhvr3y1alb97_0
ColabFit ID :
DS_fhvr3y1alb97_0
Files :
colabfitspec.json
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.
Num. Configurations :
90,731
Num. Atoms :
5,705,442
Downloads :
22
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
H (59.55%) Pt (40.45%)
Methods :
DFT-PBE
Software :
VASP
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 :
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