Insightful classification of crystal structures using deep learning

• Main Authors: Ziletti, A, Kumar, D, Scheffler, M, Ghiringhelli, L. M
• Format: Journal Article
• Language: English
• Published: 30-05-2018
• Subjects: Physics - Disordered Systems and Neural Networks; Physics - Materials Science
• DOI: 10.48550/arxiv.1709.02298

Nature Communications 9, 2775 (2018) Computational methods that automatically extract knowledge from data are
critical for enabling data-driven materials science. A reliable identification
of lattice symmetry is a crucial first step for materials characterization and
analytics. Current methods require a user-specified threshold, and are unable
to detect average symmetries for defective structures. Here, we propose a
machine-learning-based approach to automatically classify structures by crystal
symmetry. First, we represent crystals by calculating a diffraction image, then
construct a deep-learning neural-network model for classification. Our approach
is able to correctly classify a dataset comprising more than 100 000 simulated
crystal structures, including heavily defective ones. The internal operations
of the neural network are unraveled through attentive response maps,
demonstrating that it uses the same landmarks a materials scientist would use,
although never explicitly instructed to do so. Our study paves the way for
crystal-structure recognition of - possibly noisy and incomplete -
three-dimensional structural data in big-data materials science.