The main parameter of cDFT that defines the trade-off between accuracy and computational cost is the density of grid points: more grid points result in higher accuracy but also in higher computational cost. To find the best balance, we study the effect of various grid densities (between 1 and 3 Å -1 ) on the run time of an adsorption isotherm, the accuracy of adsorption isotherm and enthalpy of adsorption predictions, and the percentage of converged optimizations. This study is performed on the same set of 100 MOFs as in Section VIII B 2, with the 3 adsorbate molecules, at 298 K, with the parameters mentioned in Sec. VIII B 2.