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Identification of structure in condensed matter with the topological cluster classification
Alex Malins1, Stephen R Williams2, Jens Eggers3
1Bristol Centre for Complexity Sciences, University of Bristol, Bristol BS8 1TS, United Kingdom.
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.
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