Predicting charge density distribution of materials using a local-environment-based graph convolutional network
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DOI: 10.1103/physrevb.100.184103
Abstract: The 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,… read more here.
Keywords: local environment; charge density; density; distribution materials ... See more keywords