To calibrate the charges and Lennard-Jones parameters for the MM atoms in Zr-MOF simulations, we utilized a training set comprising two distinct sets of adsorption energies, as detailed in Table . The first set includes hydrocarbon molecules (methane, ethane, propane, and butane), characterized predominantly by van der Waals guest-host interactions. The second set consists of oxygen-containing molecules (CO2, SO2, and cyclohexanol), which engage in both van der Waals and electrostatic interactions with the host framework.