Author: Aaron D. Kaplan (@esoteric-ephemera) Contact info: aaron.kaplan.physics [@] gmail.com
This respository contains total energies of isolated neutral atoms computed with plane-wave DFT using the following density functional approximations:
These energies are needed for computing cohesive (atomization) energies of solids in the Materials Project. For consistency with existing Materials Project data, these energies are computed using the Vienna ab initio Simulation Package (VASP) using the MPStaticSet and MPScanStaticSet input sets defined in pymatgen.
For ease of access, the data is provided in CSV format in atomic_energies.csv. All energy units are eV.