with MOFs and integrated it with a simulation workflow to calculate Qst and KH with high accuracy and efficiency. This workflow is provided as a Python package, DAC-SIM, for ease of use for various user purposes. We screened the CO2 and H2O adsorption properties of over 8,000 experimentally synthesized frameworks and identified 161 promising candidates that were overlooked by conventional molecular simulation methods based on classical force fields. Additionally, we categorized features that can be introduced to design porous frameworks for DAC applications. Our workflow addresses prior limitations associated with classical force fields and the computational demands of direct ab initio methods, thus providing a solid foundation for accurate and fast virtual materials screening.