The changes in the loss function defined in Eq. ( The loss functions are displayed as a function of the training step for the validation and training data in Fig. , with separate panels for the total, energy, force, and virial terms in Eq. ( ). The loss functions for both the training and validation data gradually decreased as the number of training steps increased, with the same rate. By one million steps, good convergence for the loss function without overfitting was confirmed. Hereafter, all NNMD simulations were performed with this fine-tuned model.