Subsequently, geometry optimizations were carried out using MACE-DAC-1, where the details of geometry optimization are provided in the Method section. Following these optimizations, Qst and KH values were calculated by the Widom insertion simulations for 6,461 MOFs, after excluding MOFs encountering convergence issues and consistency problems (where the standard deviation from two repeated folds of averaged interaction energy calculations exceeded 0.05). promising for DAC application within physisorption mechanism. In line with this criterion, it is observed that 364 MOFs (5.63 %) exhibit CO2 Qst values exceeding 50 kJ/mol, and 167 of them even surpassing those for H2O. presents the relationship between Qst for CO2 and the selectivity derived from the ratio of KH for CO2 to H2O. Although KH generally follows the trend of Qst as shown in