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We discuss existing and new computational analysis techniques to classifylocal atomic arrangements in large-scale atomistic computer simulations ofcrystalline solids. This article includes a performance comparison of typicalanalysis algorithms such as Common Neighbor Analysis, Centrosymmetry Analysis,Bond Angle Analysis, Bond Order Analysis, and Voronoi Analysis. In addition wepropose a simple extension to the Common Neighbor Analysis method that makes itsuitable for multi-phase systems. Finally, we introduce a new structureidentification algorithm, the Neighbor Distance Analysis, that is designed toidentify atomic structure units in grain boundaries.

Structure identification methods for atomistic simulations of crystalline materials