Fig. 1: Comparison of the short-range (SR) and long-range (LR) machine learning interatomic potential performance for three dimer classes: charged-charged (CC), charged-polar (CP), and polar-polar (PP).
From: Latent Ewald summation for machine learning of long-range interactions
For each class, the upper panel shows a snapshot of the system with the charge states indicated, the middle panel shows the parity plot for the force components, and the lower panel shows the binding energy curve, which is the potential energy difference between the dimer, and two isolated and relaxed monomers. The root mean square errors (RMSE) for the energy and force components of the test sets are shown in the insets.
