𝜓 is defined as the "elementary LJ interaction potential" between an additional particle probe 𝑃 and the system, which can be regarded as an electrostatic-potential (ESP)-liked space-depended property for LJ interactions. However, there are several conceptual differences between LJSP and ESP. The first difference is that the concept of LJSP must be based on LJ combining rules, which reduces the original pairwise LJ parameters to atomic parameters. The second difference is that LJSP cannot be completely simplified to a function that only with respect to space. The third difference is that the large exclusion of LJSP should be truncated to avoid overmatching the "highenergy" regions. For 𝑁 particles whose LJ interactions are deduced by the Lorentz-Berthelot combining rule, the definition of 𝜓 is given in eq.( ), where 𝒓, 𝜎 𝑃 is the position and the atomic sigma parameter of the probe 𝑃. 𝒓 𝑖 , 𝜎 𝑖 and 𝜀 𝑖 is the position, atomic sigma and atomic epsilon parameter of particle 𝑖 . 𝑚𝑖𝑛[𝐴, 𝐵] refers to a truncation function that returns the minimum of 𝐴 and 𝐵.