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)

DOI: 10.1063/1.4832897
PDF: download
ArXiv: https://arxiv.org/abs/1307.551

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