Applications of Topology and Geometry to Crystal Structure Prediction

Crystal Structure Prediction aims to reveal the properties that stable crystalline arrangements of a molecule have without stepping foot in a laboratory, consequently speeding up the discovery of new functional materials. Since it involves producing large datasets that themselves have little structure, an appropriate classification of crystals could add structure to these datasets and further streamline the process. We focus on geometric invariants, in particular introducing the density fingerprint of a crystal. After exploring its computations via Brillouin zones, we go on to show how it is invariant under isometries, stable under perturbations and complete at least for an open and dense space of crystal structures.