Structure to Property: Chemical Element Embeddings for Predicting Electronic Properties of Crystals

Abstract

We present a new general-purpose machine learning model that is able to predict a variety of crystal properties, including Fermi level energy and band gap, as well as spectral ones such as electronic densities of states. The model is based on atomic representations that enable it to effectively capture complex information about each atom and its surrounding environment in a crystal. The accuracy achieved for band gaps exceeds results previously published. By design, our model is not restricted to the electronic properties discussed here but can be extended to fit diverse chemical descriptors. Its advantages are (a) its low computational requirements, making it an efficient tool for highthroughput screening of materials; and (b) the simplicity and flexibility of its architecture, facilitating implementation and interpretation, especially for researchers in the field of computational chemistry.