for more details). These numerical errors can be partially removed by increasing the grid density. In this work, the grid density is increased by 0.5 Å -1 to a maximum 4 Å -1 to avoid these errors. At a grid density of 4 Å -1 , still 6/499 materials for CO 2 and 1/499 for N 2 exhibit these large numerical errors at specific pressures. In Fig. , the material for N 2 and the 5 materials for CO 2 that exhibit MARD higher than 40 % for the enthalpies of adsorption show large numerical errors at specific pressures.