In materials screening, the computational cost of the property estimation method determines the number of materials that can be screened within a specific time. cDFT calculations take a median run time of 6 min per adsorption isotherm, with a minimum of 8 s and a maximum of 40 h (see Fig. ). The computational time increases exponentially with the volume of the unit cell as a larger unit cell requires more grid points for a fixed grid point density. When the volume is multiplied by 10, the computational cost multiplies by 33. Computational costs that are particularly high for a given unit cell volume come from the re-calculation of the cDFT predictions at higher grid density when the enthalpies of adsorption exhibit large numerical errors as mentioned in Sec. III C.