Finally, we note that the work performed here relies on the "rigid host" approximation, which is an important limitation of our current methodology. Indeed, many MOFs are known to exhibit dynamic behavior, whether by local flexibility of their organic linkers or through large-scale structure changes upon external stimulation. Both types of flexibility can have a significant impact on adsorption, on its thermodynamics as well as on the transport properties of the guest molecules. While flexibility and its impact on adsorption can be studied on a case-by-case basis, we do not believe there is any reliable methodology today that can systematically determine what structures are flexible or rigid, at the scale of thousands of structures. Moreover, classical simulations of flexible frameworks would require the use of "universal" or transferable force fields for intramolecular interactions, whose accuracy will be rather limited. We see this, for now, as a wide open and challenging question -on which perhaps we can draw inspiration from the recent methodologies to address the question of high-throughput screening of thermal conductivity.