Hyperparameters such as rmax (cutoff radius for interatomic interactions) and Lmax (maximum rotation order considered by NequIP) were tested and optimized. Other hyperparameters used default values as suggested by the NequIP developers. As depicted in Figures and, increasing rmax improves the accuracy of the potential with a convergence reached with less iterations. Furthermore, higher accuracies and faster convergences are achieved by increasing the number of layer blocks from 3 (Figure ) to 5 (Figure ).