For an L-layer PM-DDNN, the input layer for geometry n is 𝐚 % & , the hidden layers are 𝐚 % ' to 𝐚 % ()' , the DPEM layer is 𝐚 % ()& , and the adiabatic potential energy layer is 𝐚 % ( . The vector 𝐚 ! $%& has 𝜈 components. In the current work, it is a 105-component vector; the first 14 elements of 𝐚 ! $%& are the diagonal elements of the DPEM, i.e., they are the diabatic potentials, and the remaining 91 elements are diabatic couplings.