Fig. 5.

Energy errors of ML-HK along ab initio MD and ML-generated trajectories. a Energy errors of ML-HK along a 0.25 ps ab initio MD trajectory of malonaldehyde. PBE values in blue, ML-HK values in red. The ML model correctly predicts energies during proton transfer in frames 7–15 without explicit inclusion of these geometries in the training set. b Energy errors of ML-HK along a 1 ps MD trajectory of malonaldehyde generated by the ML-HK model. ML-HK values in red, PBE values of trajectory snapshots in blue