Modeling the dielectric constants of crystals using machine learning
File(s)dielectric_ML.pdf (834.37 KB)
Accepted version
Author(s)
Morita, Kazuki
Davies, Daniel W
Butler, Keith T
Walsh, Aron
Type
Journal Article
Abstract
The relative permittivity of a crystal is a fundamental property that links microscopic chemical bonding to macroscopic electromagnetic response. Multiple models, including analytical, numerical, and statistical descriptions, have been made to understand and predict dielectric behavior. Analytical models are often limited to a particular type of compound, whereas machine learning (ML) models often lack interpretability. Here, we combine supervised ML, density functional perturbation theory, and analysis based on game theory to predict and explain the physical trends in optical dielectric constants of crystals. Two ML models, support vector regression and deep neural networks, were trained on a dataset of 1364 dielectric constants. Analysis of Shapley additive explanations of the ML models reveals that they recover correlations described by textbook Clausius–Mossotti and Penn models, which gives confidence in their ability to describe physical behavior, while providing superior predictive power.
Date Issued
2020-07-14
Date Acceptance
2020-06-01
Citation
Journal of Chemical Physics, 2020, 153 (2), pp.1-9
ISSN
0021-9606
Publisher
American Institute of Physics
Start Page
1
End Page
9
Journal / Book Title
Journal of Chemical Physics
Volume
153
Issue
2
Copyright Statement
© 2020 Author(s). Published under license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics and may be found at https://aip.scitation.org/doi/10.1063/5.0013136
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000551865400002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
TOTAL-ENERGY CALCULATIONS
GLADSTONE-DALE CONSTANTS
ELECTRONIC POLARIZABILITIES
MOLECULAR POLARIZABILITY
REFRACTIVE-INDEX
DENSITY
IONS
MINERALS
NUMBER
Publication Status
Published
Article Number
ARTN 024503
Date Publish Online
2020-07-10