Unsupervised landmark analysis for jump detection in molecular dynamics simulations

Leonid Kahle, Albert Musaelian, Nicola Marzari & Boris Kozinsky
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for relevant but rare events, such as a jump of the diffusing mobile ion, is still rather cumbersome, requiring prior knowledge of the diffusive process in order to get meaningful results. In this work we present a novel approach to...
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