Nature Communications (Jun 2019)

Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials

  • Tian Xie,
  • Arthur France-Lanord,
  • Yanming Wang,
  • Yang Shao-Horn,
  • Jeffrey C. Grossman

DOI
https://doi.org/10.1038/s41467-019-10663-6
Journal volume & issue
Vol. 10, no. 1
pp. 1 – 9

Abstract

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Understanding local dynamical processes in materials is challenging due to the complexity of the local atomic environments. Here the authors propose a graph dynamical networks approach that is shown to learn the atomic scale dynamics in arbitrary phases and environments from molecular dynamics simulations.