Data Set for the Journal Article "Molecular Similarity in Machine Learning of Energies in Chemical Reaction Networks"

This data set for the results presented in the article "Molecular Similarity in Machine Learning of Energies in Chemical Reaction Networks" (https://arxiv.org/abs/2504.18742). While the SCINE module Readuct was used in the release version 3.0.0, chemoton and puffin were used as a pre-release version and are found in the respective zip file. The release versions of chemoton 2.0.0 and puffin 1.0.0 will also suffice for reproduction.