fig3

Figure 3. The training loss and accuracy of NEP models. (A) The loss function evolution during model training; The (B) energy and (C) force RMSE between DFT results and NEP results on the training set (Train) and testing set (Test); (D) The Test set performance of different NEP models trained on different training subsets. NEP: Neuroevolution potential; RMSE: root mean square error; DFT: density functional theory.