To conduct a systematic analysis, interaction energies between MOFs and gas molecules were compared by examining the PES using UFF+DDEC and MACE-DAC-1 for the GoldDAC test set as provided in Supplementary Figure . Overall, the MLFF model exhibits more accurately capturing the interactions between MOFs and CO2 or H2O molecules, aligned with the DFT calculations. While extensive parameter fitting within classical force fields can yield high accuracy, such methods are typically confined to a limited set of similar MOFs and lack broad transferability. Therefore, using our DAC-SIM process to screen adsorption properties offers a more precise and time-efficient alternative to traditional calculations based on classical force fields.