Fig. 3: Simulated illustration for P- and E-interface of two systems.

a The MD illustration for the shape of E- and P-interface with parallel and crossing structures. b Calculated Huang–Rhys factor for two systems with varying dihedral angle. c Schematic diagram of the potential energy curves for the S0 states, CT states for E- and P-interfaces, S1 diabatic states of PA and SMA systems with their reorganization energy.