Automated crystal characterization with a fast neighborhood graph analysis method

Wesley F. Reinhart, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticlepeer-review

Abstract

We present a significantly improved, very fast implementation of the Neighborhood Graph Analysis technique for template-free characterization of crystal structures [W. F. Reinhart et al., Soft Matter, 2017, 13, 4733]. By comparing local neighborhoods in terms of their relative graphlet frequencies, we reduce the computational cost by four orders of magnitude compared to the original stochastic method. Furthermore, we present protocols for the detection of topologically important structures and assignment of visually informative colors, providing a fully automated procedure for characterization of crystal structures from particle tracking data. We demonstrate the flexibility of our method on a wide range of crystal structures which have proven difficult to classify by previously available techniques.

Original languageEnglish (US)
Pages (from-to)6083-6089
Number of pages7
JournalSoft matter
Volume14
Issue number29
DOIs
StatePublished - 2018

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics

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