Transferability of Atom-Based Neural Networks Datasets

This repository contains the datasets used in our article "Transferability of Atom-Based Neural Networks". The datasets are in the extxyz format, which can be used to train NequIP models. The extended xyz files contain all necessary information for the training of the models. The first four columns contain the xyz representation (Ångstrom), 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. The files are named as {dataset}_{decomp}.xyz.