fig7

Figure 7. Absolute energy prediction errors for the HER pathways in the ground state: (A-C) Energy prediction errors of the pretrained model for the Volmer, Heyrovsky, and Tafel reactions, respectively; (D-F) Energy prediction errors of the fine-tuned model for the Volmer, Heyrovsky, and Tafel reactions, respectively. ML: Machine learning; MAE: mean absolute error; NEB: Nudged Elastic Band; DFT: density functional theory; HER: hydrogen evolution reaction.