For the three MOFs (OLOKEF, WUSSEK, and XAKZAL in the database) where precise computational costs were calculated, GCMC calculations took between 3.4 h and 96 h on one node of an AMD Ryzen Threadripper PRO 3975WX, the same machine used for the cDFT calculations. At an equal volume of the unit cell, cDFT is almost always faster, ranging from 15 000 times faster (small volume unit cell MOF (0.36 nm 3 ) for CO 2 ) to 42 times faster (large volume unit cell MOF (14 nm 3 )), resulting in a significant amount of time saved that can allow researchers to screen around 100 times more materials within the same time. Note that for both GCMC and cDFT, the computational cost of computing the enthalpies of adsorption is negligible, once the density profiles have been computed.