Fig. 3: Reaction path discovery for the hydrogenation steps. | npj Computational Materials

Fig. 3: Reaction path discovery for the hydrogenation steps.

From: Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling

Fig. 3

The trajectories are visualized in the space defined by CN,H and CN,Co. To facilitate the understanding of the sampled paths, we have shown in the background the free energy surface obtained from the final simulations, which are shown up to ~ 2 kBT above the barriers, highlighting the minimum free energy paths for each reaction (see Fig. 6 for the full colored version). The dots represent the structures recalculated with DFT, whose distributions along CN,H are projected above the upper axis.

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