Identification of structure in condensed matter with the topological cluster classification

The basic clusters of the Topological Cluster Classification (TCC), from which larger clusters are identified.

Abstract

We describe the topological cluster classification (TCC) algorithm. The TCC detects local structures with bond topologies similar to isolated clusters which minimise the potential energy for a number of monatomic and binary simple liquids with m <= 13 particles. We detail a modified Voronoi bond detection method that optimizes the cluster detection. The method to identify each cluster is outlined, and a test example of Lennard-Jones liquid and crystal phases is considered and critically examined.

Alex Malins, Stephen R. Williams, Jens Eggers & C. Patrick Royall
The Journal of Chemical Physics 139 (23), 234506 (2013)

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DOI: http://dx.doi.org/10.1063/1.4832897
ArXiv: http://arxiv.org/abs/1307.551

The TCC code is now publicly available on GitHub: https://github.com/royallgroup/TCC