Here, for hydrogen bond and metal interactions, 𝑐 & and 𝑐 8 are set as -0.7 and 0.0, respectively, while for hydrophobic interactions, the constants are set as 0.5 and 1.5. During data pre-processing, it is necessary to obtain the indices of atoms involved in different interactions. The total energy is computed as the sum of the energy contributions from all atom pairs.