Transferability of atomic energies from alchemical decomposition - additional data

<p>Additional data to the paper "Transferability of atomic energies from alchemical decomposition"</p><p><a href="https://doi.org/10.48550/arXiv.2311.04784">https://doi.org/10.48550/arXiv.2311.04784</a></p><p>Atomic energies of selected QM9 compounds calculated with different decomposition schemes (alchemy, IQA and IBO/IAO).</p><p>Code to generate the input-file and the rescaled pseudopotential files for DFT calculations with fractional core charges with the CPMD program and to calculate alchemical atomic energies from the CPMD output.</p><p>&nbsp;</p>