CrystalNets.jl: Identification of Crystal Topologies
Lionel Zoubritzky, François‐Xavier Coudert
Abstract
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.
Topics & Concepts
Identification (biology)Computer scienceNetwork topologySet (abstract data type)Open source softwareCrystal (programming language)Computational scienceThroughputField (mathematics)Scale (ratio)SoftwareTopology (electrical circuits)EngineeringProgramming languagePhysicsMathematicsOperating systemElectrical engineeringPure mathematicsWirelessQuantum mechanicsBotanyBiologyMetal-Organic Frameworks: Synthesis and ApplicationsX-ray Diffraction in CrystallographyCrystallography and molecular interactions