Contributor info: Prof. François-Xavier Coudert

Lionel Zoubritzky, François-Xavier Coudert

SciPost Chem. 1, 005 (2022) · published 17 June 2022 | Toggle abstract · pdf

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 frameworks, aluminophosphates, zeolites, and other inorganic compounds.