Download Dataset XYZ file

Name HPt_nc_2022
Extended ID HPt_nc_2022_VandermauseXieLimOwenKozinsky__DS_vjkwrlav3rcd_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
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_7m06531q75pf_0
Data Objects Too many to display
ColabFit ID DS_vjkwrlav3rcd_0
Files colabfitspec.json

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