was tested using the final algorithm, and the results are presented in the supporting information Section S2. Other databases have also been briefly explored to test the robustness of the proposed algorithm. A subset of a hypothetical MOF database, the ToBaCCo database , has been screened (Section S6.1), because it contains very different MOFs according to the diversity analysis of Moosavi et al. (for instance, the pores are larger). An amorphous material database (containing 205 structures) has also been screened and the algorithm identified some top materials for xenon adsorption (Section S6.2).