Although this approach is effective for identifying the optimal interaction site, it may not comprehensively represent the overall gas adsorption performance of MOFs. Indeed, the lowest CO2 interaction energy of 2,794 MOFs derived from the ODAC23 database and the corresponding Qst values for CO2 calculated by DAC-SIM do not exhibit a strong correlation, as shown in the scatter plot in Figure (c). The same trend was observed for the H2O molecule in Supplementary Figure .