AI Insight
VoroTypes is a software package that automatically identifies the complete set of Voronoi cell topologies for any crystal structure under small atomic position perturbations. The tool extends structural identification capabilities in molecular dynamics simulations from simple crystal structures to complex ones like Frank-Kasper and Laves phases, with resolution at the individual sublattice level. It processes standard crystallographic files and generates topological filters compatible with existing analysis frameworks like VoroTop and OVITO.
Why it matters
This tool significantly expands researchers' ability to identify and track complex crystal structures in atomistic simulations, which is crucial for understanding phase transitions, defect formation, and material properties in computational materials science. The inclusion of over a thousand pre-computed filters from the Materials Project makes it immediately applicable to a wide range of materials research.
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⚠️ Preprint – Noch nicht peer-reviewed
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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.