fig11
Figure 11. Machine learning-predicted HER pathways under biaxial strain: (A-C) Configuration errors under biaxial strain; (D-F) Initial and final configurations of the Volmer, Heyrovsky, and Tafel steps, including the transition-state configuration for 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; ML:
