Kernels and Graphs on M25 + H (parent repository)

The repository contains codes related to article "Graphs and Kernelized Learning Applied to Interactions of Hydrogen with Doped Gold Nanoparticle Electrocatalysts". There are two main types of codes: codes to transform a catalytic system of protected gold nanoparticle and a single hydrogen atom into a graph-based representation, and codes to run kernel-based machine learning methods to predict interaction energies between the nanoparticle and the hydrogen atom. This is the metadata for the parent repository of the codes. Updates and possible corrections are documented in the GitLab project, where the material saved and shared. The GitLab project can be found and downloaded from the following address: https://gitlab.jyu.fi/mlnovcat-aneepihl/kernels-and-graphs-on-m25-h