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

被引：45

作者：

Gong, Sheng ^{[1
]}

Xie, Tian ^{[1
]}

Zhu, Taishan ^{[1
]}

Wang, Shuo ^{[2
]}

Fadel, Eric R. ^{[1
]}

Li, Yawei ^{[3
]}

Grossman, Jeffrey C. ^{[1
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

[2] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA

[3] Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA

来源：

PHYSICAL REVIEW B | 2019年 / 100卷 / 18期

基金：

美国国家科学基金会;

关键词：

MACHINE LEARNING-MODELS; REACTIVITY; STATE;

D O I：

10.1103/PhysRevB.100.184103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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, 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 the 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 that 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.

引用

页数：9

共 46 条

[1] Machine Learning Enabled Computational Screening of Inorganic Solid Electrolytes for Suppression of Dendrite Formation in Lithium Metal Anodes [J].