Figure1
Figure 1. Graph of comparison of neural network predictions for (A) energies and forces and (B) stress versus the DFT calculated energies, forces and stresses for the 751 structures in the testing set. The black dashed line represents perfect agreement between the prediction by the neural network and the DFT calculated value. MAEs of the energies and the forces were 1.8 meV/atom and 33 meV/Å, respectively. The stress plot shows predictions versus DFT values for each Voigt component of the stress, with average errors for every component below
