Fig. 2: On-the-fly training of the reactive SGP force field for H/Pt. | Nature Communications

Fig. 2: On-the-fly training of the reactive SGP force field for H/Pt.

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

Fig. 2: On-the-fly training of the reactive SGP force field for H/Pt.

a Snapshots of four independent training simulations (left to right): gas-phase H2; bulk Pt; (111) facet of the Pt surface; and H2 interaction with the Pt(111) slab. b Energy versus time during the H/Pt(111) training simulation, with the SGP predictions in green and DFT evaluations shown as black dots. The inset is a zoom-in of the model predictions during the first recombination event observed at t ≈ 0.3 ps. c Snapshots of the first recombination event. Atoms are colored by the uncertainty of the local energy prediction, with red corresponding to the prediction threshold ΔDFT.

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