Powder X‐Ray Diffraction Pattern Is All You Need for Machine‐Learning‐Based Symmetry Identification and Property Prediction

Abstract

Herein, data‐driven symmetry identification, property prediction, and low‐dimensional embedding from powder X‐Ray diffraction (XRD) patterns of inorganic crystal structure database (ICSD) and materials project (MP) entries are reported. For this purpose, a fully convolutional neural network (FCN), transformer encoder (T‐encoder), and variational autoencoder (VAE) are used. The results are compared to those obtained from a well‐established crystal graph convolutional neural network (CGCNN). A task‐specified small dataset that focuses on a narrow material system, knowledge (rule)‐based descriptor extraction, and significant data dimension reduction are not the main focus of this study. Conventional powder XRD patterns, which are most widely used in materials research, can be used as a significantly informative material descriptor for deep learning. Both the FCN and T‐encoder outperform the CGCNN for symmetry classification. For property prediction, the performance of the FCN concatenated with multilayer perceptron reaches the performance level of CGCNN. Machine‐learning‐driven material property prediction from the powder XRD pattern deserves appreciation because no such attempts have been made despite common XRD‐driven symmetry (and lattice size) prediction and phase identification. The ICSD and MP data are embedded in the 2D (or 3D) latent space through the VAE, and well‐separated clustering according to the symmetry and property is observed.