Lionel Zoubritzky and François-Xavier Coudert
ChemRxiv. Cambridge: Cambridge Open Engage; 2022; This content is a preprint and has not been peer-reviewed.
We present here an open-source Julia library for the topological identification of crystalline materials, with algorithmic and computational improvements over the previously available software in the field, resulting in a speed increase of one order of magnitude. This new algorithm and implementation can therefore be used at large scale in high- throughput screening methodologies. We have validated and benchmarked CrystalNets.jl against a diverse set of crystal databases, covering in particular metal–organic frame- works, aluminophosphates, zeolites, and other inorganic compounds.