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Supplementary Information

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posted on 2025-06-06, 12:05 authored by Julien Steffen
Details about the NNP training set, the calculated diffusion rate constants and their averages and standard deviations, as well as Caracal example input files for the hydrogen diffusion rate calculation in Gr/Ni(111) are given in the Supplementary Information.

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  1. 1.
    DOI - Is supplement to Hydrogen Diffusion in the Confinement between Graphene and Ni(111): Full-Dimensional Simulation of Nuclear Quantum Effects

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    Journal of Chemical Physics

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    Diffusion rate constantsInput FilesNeural network potential training set

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