σ 𝑃 can either be defined as the mathematical expectation of all possible 𝜎 𝑖 parameters for convenience or canceled out by the adaptive combining rule. Because the optimal atomic CG parameters 𝜺 𝐶𝐺 and 𝝈 𝐶𝐺 are a function of σ 𝑝 , the optimal atomic LJ parameters is dynamically related to what they coupled, which can be achieved easily by updating the original Lorentz-Berthelot combining rule to an adaptive combining rule in eq.( ), where the function 𝜀 𝑖 (𝜎) and 𝜎 𝑖 (𝜎) can be obtained by iteratively matching through eq.( ) with different 𝜎 𝑃 . In this work, σ 𝑃 is defined as an empirical value of 2.0 , which can give similar potential energy predictions with the adaptive combining rule.