Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials

Tian Xie, Arthur France-Lanord, Yanming Wang, Yang Shao-Horn & Jeffrey Grossman
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. We develop graph dynamical networks, an...
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