Distinguishing noisy crystalline structures using bond orientational order parameters

The bond orientational order parameters originally introduced by Steinhardt et al. (Phys. Rev. B 28, 784 (1983)) are a common tool for local structure characterization in soft matter studies. Recently, Mickel et al. (J. Chem. Phys. 138, 044501 (2013)) highlighted problems of the bond orientational order parameters due to the ambiguity of the underlying neighbourhood definition. Here we show the difficulties to distinguish common structures like FCC- and BCC-based structures with the suggested neighbourhood definitions when noise is introduced. We propose a simple improvement to the neighbourhood definition that results in robust and continuous bond orientational order parameters with which we can accurately distinguish crystal structures even when noise is present. Graphical abstract:

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