To encompass the full range of the potential energy surface of interaction energy between the framework and gas molecules (CO2 and H2O), interaction energies were measured by adjusting the positions of the molecules within the structure. Starting from the equilibrium state with the presumably most stable configuration, two repulsive configurations were collected by moving the gas molecule closer to the structure, while three weak-attraction configurations were collected by moving the guest molecule toward the pore center (details on configuration construction are provided in Supplementary Note S1).