Figure 18.

Visualization of electronic effects, which are accurately modeled by ML-FFs, but neglected by conventional FFs. Electron lone pairs, hybridization changes and orbital donation effects all influence the dynamics of molecules and hence the properties that are computed from MD simulations. When predicting, for example, Gibbs/Helmholtz free energy surfaces (FESs) or molecular spectra, neglecting them will lead to qualitatively different results.