VoroTypes: automated enumeration of Voronoi cell topologies for structural identification of complex crystals in atomistic simulations

Abstract

VoroTypes enumerates, for an arbitrary crystal structure, the complete family of Voronoi cell topologies that can arise under small generic perturbations of atomic positions, and exports it as a topological filter for the VoroTop framework. This extends per-atom structural identification in molecular dynamics simulations, previously limited to a handful of simple reference structures, to complex crystals such as Frank--Kasper and Laves phases, with per-sublattice resolution. The package takes a standard crystallographic description (a CIF or POSCAR file) as input, applies exact symmetry reduction and validity pruning to accelerate the enumeration, and produces filters that load directly into the standalone VoroTop program or into OVITO. A library of pre-computed filters covers over a thousand structures from the Materials Project.