Dataset

HPt_NC_2022


Download Original Data Files 102.4 MB
Download Dataset Parquet Files 127.6 MB

Species content of dataset



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 :
5
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 :
Report an issue with this dataset

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.