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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

Cite as: Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. "HPt NC 2022." ColabFit, 2023.
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
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
Data Objects Too many to display
ColabFit ID DS_fhvr3y1alb97_0
Files colabfitspec.json

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