Neural network based classification of crystal symmetries from x-ray diffraction patterns

Abstract

Machine learning algorithms based on artificial neural networks have proven very useful for a variety of classification problems. Here we apply them to a well-known problem in crystallography, namely the classification of x-ray diffraction (XRD) patterns of inorganic powder specimens by the respective crystal system and space group. Over ${10}^{5}$ theoretically computed powder XRD patterns were obtained from inorganic crystal structure databases and used to train a deep dense neural network. For space group classification, we obtain an accuracy of around 54% on experimental data. Finally, we introduce a scheme where the network has the option to refuse the classification of XRD patterns that would be classified with a large uncertainty. This enhances the accuracy on experimental data to 82% at the expense of having half of the experimental data unclassified. With further improvements of neural network architecture and experimental data availability, machine learning constitutes a promising complement to classical structure determination methodology.