To validate the cDFT calculations, we compare the predictions of cDFT with GCMC predictions, the state-of-the-art for computing adsorption properties. In Fig. , the cumulative curves of the MARDs between adsorption isotherms predicted by cDFT and GCMC are shown for the three adsorbate molecules CH 4 , N 2 , and CO 2 . To offer a comparison with a common practice among the community, the cumulative curves of the MARD of switching from the UFF to the DREIDING force field are also shown. The data is taken for around 700 MOFs for N 2 and CO 2 from the CRAFTED database calculated by Oliveira et al. . We computed the MARD using UFF as a reference. The data is at 298.15 K, and between adsorption isotherms computed using the UFF and DREIDING force fields from another dataset recently published by Oliveira et al. . The maximum MARD shown, for clarity, is 100 %. However, for the MARD between using UFF and DREIDING force field for N 2 and CO 2 , there are instances (38/721 and 19/705, respectively) surpassing the 100 % threshold and 1/499 case for the comparison between cDFT and GCMC for CO 2 . All isotherms were calculated at 298.15 K.