Another parameter that affects the accuracy of the model is the value of Lmax which represents the maximum rotation order considered by NequIP. Typically, good results are obtained with a value of 1, while increasing it to 2 can lead to improved accuracy at the expense of speed and memory requirements. In our evaluation, we assessed the balance between the increase in accuracy achieved with a higher Lmax and the associated increase in computational cost. Based on the training curves depicted in Figure , we see that increasing Lmax to 2 resulted in a modest improvement in the accuracy of the model for forces and energies, with a decrease of approximately 0.9 meV Å -1 and 0.04 meV. However, this improvement came at the cost of a significant increase in simulation time, approximately 90% longer (88 hours vs 171 hours on our hardware). Additionally, it is worth noting that the MAE of the forces from training and validation diverged in the case of the model with Lmax = 2. Considering the limited improvement in accuracy and the substantial increase in computational cost associated with a higher Lmax value, we decided to keep it fixed at 1.