To numerically minimize the grand potential Ω, the unit cell is discretized into a set of equidistant grid points. The number of grid points is a key parameter for the trade-off between accuracy and speed of computation, as more grid points result in more accurate results but more expensive computations. The density of grid points has been studied to find a compromise between accuracy, computational effort, and convergence (see Supplementary Materials, Sec. S2C). The analysis shows that a grid point density of 2 Å -1 is an appropriate value to have high accuracy while keeping low computational costs. Increasing the grid point density to 2.5 Å -1 results in an average of 0.5 % MARD change for the adsorption isotherms predictions and always less than 5.5 %, which is relatively low. In the interest of computational cost, the grid point density is set to 2 Å -1 . However, some enthalpies of adsorption display significant deviations at 2 Å -1 that we attribute to numerical errors (see Supplementary Materials, Sec. S2C). When notable numerical errors arise in the enthalpy of adsorption computed with cDFT (occurring in approximately 7 % of materials), further calculations are conducted at higher grid densities, with an increment of 0.5 Å -1 reaching up to 4 Å -1 . Despite these adjustments, some enthalpies of adsorption continue to exhibit notable numerical errors even at a grid density of 4 Å -1 . These significant deviations are identified by assessing whether the enthalpy of adsorption varies by more than 10 kJ mol -1