Transferability of atomic energies from alchemical decomposition - additional data
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https://zenodo.org/record/10041082
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资源简介：
Additional data to the paper "Transferability of atomic energies from alchemical decomposition"
https://doi.org/10.48550/arXiv.2311.04784
Atomic energies of selected QM9 compounds calculated with different decomposition schemes (alchemy, IQA and IBO/IAO).
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.
创建时间：
2023-11-09
