Computational, high-throughput materials discovery is seen as a promising route to advance a myriad of technologies including batteries , renewable energy , and pharmaceuticals . With the increasing amount of computer power over the past several decades, millions of materials' properties were calculated on hundreds of thousands of materials, with the aid of high-throughput workflow. Such workflows allow a user to define a set of calculation parameters and run those calculations for a large set of materials. The results then populated several large databases, e.g. Materials Project, AFLOW, Open Quantum Materials Database, NOMAD, etc. . However, as the materials space is practically infinite, such studies can only address a marginal part of it, even for relatively simple properties.