Predicting charge density distribution of materials using a local-environment-based graph convolutional network

Abstract

Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the scaling of density functional theory calculations with number of atoms limits the usage of charge-density-based calculations and analyses. Here we introduce a machine learning scheme with local-environment-based graphs and graph convolutional neural networks to predict charge density on grid-points from crystal structure. We show the accuracy of this scheme through a comparison of predicted charge densities as well as properties derived from the charge density, and the scaling is O(N). More importantly, the transferability is shown to be high with respect to different compositions and structures, which results from the explicit encoding of geometry.