VoroTop is a modern set of open-source tools for analyzing structure of spatial point sets in three dimensions, using a complete description of the Voronoi cell topology of each point. The power of this approach results from its coarse-graining of structural data in a natural configuration space, instead of in the image of this space under a continuous mapping, which has notable theoretical restrictions. More information about the method can be found on the Theory page.
This approach inspires robust, structure-independent tools that can characterize and identify structure in ordered and disordered systems. One particular strength is its ability to visualize defects in high-temperature crystals, at up to 95% of their melting temperature (conventional methods have difficulty above 30%). More about this on the Examples page.
Please be in touch with questions, suggestions, and ideas for collaborations.