Fig. 2: Sampled configurations and performances of the corresponding NNPs. | npj Computational Materials

Fig. 2: Sampled configurations and performances of the corresponding NNPs.

From: Metadynamics sampling in atomic environment space for collecting training data for machine learning potentials

Fig. 2

a Characteristic area on Pt(111) surface. b–d The classification of H sites along the time for MD at 600 K, 1700 K, and G-metaD at 600 K, respectively. The shaded area means that the H atom stays in the sublayer. e Distribution of sampled points of H atom on principal components axes. f The minimum energy paths along fcc → hex → top → fcc → tet (subsurface tetrahedral site). g Two vibrational frequencies of the H atom at the fcc site. NNP-L, NNP-H, and NNP-G stand for the NNP trained over trajectories from MD at 600 K, 1700 K, and G-metaD at 600 K, respectively. (The atomic configurations are visualized by OVITO62).

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