Transferability of Atom-Based Neural Networks Datasets

<p>This repository contains the datasets used in our article "Transferability of Atom-Based Neural Networks".</p> <p>The datasets are in the extxyz format, which can be used to train NequIP models.&nbsp;</p> <p>The extended xyz files contain all necessary information for the training of the models. The first four columns contain the xyz representation (&Aring;ngstrom), while the last column contains the atomic energies (kcal/mol), computed using either the AO-based EDA or MO-based IBO/IAO decomposition scheme. The total atomization energy (kcal/mol) is in the line below the number of atoms.</p> <p>The files are named as {dataset}_{decomp}.xyz.</p>