fig6

Figure 6. Relative energy prediction errors of HER pathways under unstrained state conditions before and after fine-tuning (referenced to the first frame of each pathway): (A-C) Energy prediction errors of the pretrained model for the Volmer, Heyrovsky, and Tafel steps, respectively; (D-F) Energy prediction errors of the fine-tuned model for the Volmer, Heyrovsky, and Tafel steps, respectively. ML: Machine learning; MAE: mean absolute error; NEB: Nudged Elastic Band; DFT: density functional theory.