Fig. 3: Validation of the H/Pt SGP force field. | Nature Communications

Fig. 3: Validation of the H/Pt SGP force field.

From: Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt

Fig. 3: Validation of the H/Pt SGP force field.

In each plot, shaded regions indicate 99% confidence regions of the SGP model. a Energy versus volume of bulk Pt. b Energy versus H–H bond distance of a single H2 molecule. c Energy versus intermolecular distance of two H2 molecules oriented perpendicular (blue) and parallel (green) to each other. d Surface energies of Pt for (111), (110), (100), and (211) facets. e H adsorption energies at different binding sites and Pt facets.

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