Among the practically unbounded number of possible structures, high-throughput computational screenings can accelerate the discovery of novel porous materials with optimal properties for a given application. By (i) constructing a library of atomistic models of material structures, then (ii) using molecular models and simulations to predict the property of each structure in the library, we can guide experimental campaigns by (a) providing a ranked list of materials and (b) elucidating structureproperty relationships .