Although the final steps of this design process can only be achieved by experimentation and engineering, computational simulations can play a key role in guiding the design process and speeding up the discovery of materials for targeted applications. Thanks to initiatives like the Materials Genome project, 5, we now have databases of hundreds of thousands of structures at our disposal, including both experimentally known and theoretically predicted structures, along with associated physical and chemical properties. These databases can be computationally screened to retrieve key structure-property relationships, potential theoretical limitations and promising new structures. This is particularly true in the case of nanoporous materials, which have been extensively studied in high-throughput screening methodologies for the identification of top-performing materials for applications such as electrocatalysis, photocatalysis, , heterogeneous catalysis, membrane separation, adsorptive separation, adsorptive storage, mechanical behaviors, etc.