We discuss existing and new computational analysis techniques to classify
local atomic arrangements in large-scale atomistic computer simulations of
crystalline solids. This article includes a performance comparison of typical
analysis algorithms such as Common Neighbor Analysis, Centrosymmetry Analysis,
Bond Angle Analysis, Bond Order Analysis, and Voronoi Analysis. In addition we
propose a simple extension to the Common Neighbor Analysis method that makes it
suitable for multi-phase systems. Finally, we introduce a new structure
identification algorithm, the Neighbor Distance Analysis, that is designed to
identify atomic structure units in grain boundaries