fig8

Figure 8. Machine learning-predicted HER pathways under unstrained state conditions: (A-C) Configuration errors under unstrained state conditions; (D-F) Initial and final configurations of the Volmer, Heyrovsky, and Tafel steps, along with the transition-state configuration of the Tafel step; (G-I) Energy profiles of the Volmer, Heyrovsky, and Tafel reactions. RMSD: Root mean square deviation; IS: initial states; FS: final states; DFT: density functional theory; HER: hydrogen evolution reaction.