Supporting information for "Modeling Palladium Surfaces with Density Functional Theory, Neural Networks and Molecular Dynamics"

John R Kitchin ,Tianyu Gao

doi:10.6084/m9.figshare.5849991.v1

Supporting information for "Modeling Palladium Surfaces with Density Functional Theory, Neural Networks and Molecular Dynamics"

John R Kitchin , Tianyu Gao

https://doi.org/10.6084/m9.figshare.5849991.v1

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Publication Date: Mar 31, 2018

#Density Functional Molecular Dynamics #Functional Molecular Dynamics + Show 8 more

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Abstract

This data set can be used to reproduce most of the figures and analysis in our paper Modeling Palladium Surfaces with Density Functional Theory, Neural Networks and Molecular Dynamics. The details for how to use this dataset are in the supporting information file for that paper. Note, the original data was posted here: https://figshare.com/articles/Data_zip/4347956/1 This dataset supercedes that one.

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