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Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials
Name
s41467-019-10663-6.pdf
Description
Published version
Size
1.5 MB
Format
Adobe PDF
Checksum (MD5)
114521dc633e69d9fd140013e7eb8c5b
Author(s)
Xie, Tian
France-Lanord, Arthur
Wang, Yanming
Shao-Horn, Yang
Grossman, Jeffrey C
Date Issued
2019
Journal
Nature Communications
Publisher
Springer Science and Business Media LLC
Version
Final published version
Abstract
© 2019, The Author(s). Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the dynamics of individual atoms or small molecules in condensed phases, e.g. lithium ions in electrolytes, water molecules in membranes, molten atoms at interfaces, etc., which are difficult to understand due to the complexity of local environments. In this work, we develop graph dynamical networks, an unsupervised learning approach for understanding atomic scale dynamics in arbitrary phases and environments from molecular dynamics simulations. We show that important dynamical information, which would be difficult to obtain otherwise, can be learned for various multi-component amorphous material systems. With the large amounts of molecular dynamics data generated every day in nearly every aspect of materials design, this approach provides a broadly applicable, automated tool to understand atomic scale dynamics in material systems.
Terms of Use
Creative Commons Attribution 4.0 International license
Persistent DSpace Link
DOI of Published Version
10.1038/s41467-019-10663-6
