Motif Identification in Materials Simulations

Abstract

AbstractWe present an algorithm for the identification of structural motifs on large scale atomistic simulation systems of solid materials. Given an arbitrary motif (model), the geometric hashing paradigm is used to find corresponding matches in a large structure (target). To account for real materials, the algorithm tolerates motif deformation and different orientations. Application to solid state science is illustrated by the examples of crystal growth simulations and grain analysis in polycrystalline structures.