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Issue 35, 2013
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Discovering crystals using shape matching and machine learning

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Abstract

As the rate at which data can be amassed through computational simulation or experimental techniques accelerates, the pace of discovery becomes limited by the rate at which data can be analyzed. In this paper, a method is introduced by which new types of crystalline structures can be automatically identified from large data sets of coordinates. By deploying a hierarchy of pattern analysis techniques using shape matching and machine learning algorithms, local structures are extracted, classified, and then used to partition a data set into groups of common crystals. This method requires no a priori knowledge of what might be present in the data set. The method is applied to two data sets that contain both simple and complex crystals, including quasicrystals. We show how phase diagrams can be automatically generated and identify a crystal phase missed in prior analyses. By integrating shape matching and machine learning techniques to analyze rapidly produced databases, the discovery of new crystal structures and materials can be accelerated. This method is especially applicable to soft matter systems, where particle interactions can be exquisitely tuned and designed to drive the self-assembly of mesoscale materials with exotic structures.

Graphical abstract: Discovering crystals using shape matching and machine learning

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Publication details

The article was received on 24 May 2013, accepted on 22 Jul 2013 and first published on 30 Jul 2013


Article type: Paper
DOI: 10.1039/C3SM51449H
Citation: Soft Matter, 2013,9, 8552-8568
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    Discovering crystals using shape matching and machine learning

    C. L. Phillips and G. A. Voth, Soft Matter, 2013, 9, 8552
    DOI: 10.1039/C3SM51449H

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