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The local arrangement of atoms is one of the most important predictors ofmechanical and functional properties of materials. However, algorithms foridentifying the geometrical arrangements of atoms in complex materials systemsare lacking. To address this challenge, we present a point-pattern matchingalgorithm that can detect instances of a `template' structure in a given set ofatom coordinates. To our knowledge this is the first geometrical comparisontechnique for atomistic configurations with very different number of atoms, andwhen the optimal rotations and translations required to align theconfigurations are unknown. The pattern matching algorithm can be combined withan appropriate set of metrics to quantify the similarity or dissimilaritybetween configurations of atoms. We demonstrate the unique capabilities of thepoint-pattern matching algorithm using two examples where the automatedanalysis of local atomistic structure can help advance the understanding ofstructure-property relationships in material science: (a) identifying localthree-dimensional polyhedral units along interfacial defects, and (b) theanalysis of quasi-icosahedral topologies in the atomistic structure of metallicglasses. We anticipate that the pattern matching algorithm will be applicablein the analysis of atomistic structures in broad areas of condensed mattersystems, including biological molecules, polymers and disordered metallicsystems. An online implementation of the algorithm is provided via the opensource code hosted on GitHub (https://github.com/spatala/ppm3d).

Point-Pattern Matching Technique for Local Structural Analysis in Condensed Matter