In the error difference plots (cf. Figure ) are certain regions, where the SpaiNN(SchNet) models show a superior performance compared to SpaiNN(PaiNN) models. For instance, in case of C 2 H 4 , the SchNet-based predictions of the nonadiabatic couplings are more accurate with respect to the PaiNN-based predictions in a region between 2.2 and 2.7 Bohr at dihedral angles between 80 and 100 • . Nevertheless, both SpaiNN(SchNet) and SpaiNN(PaiNN) exhibit in the regions, which are pink-colored in Figures , mean average errors in the order of 0.01 to 0.1 units, which indicates that both models describe the couplings in this region sufficiently accurately in terms of NAMD simulations.