Interfaces with the Materials Project database to calculate the energy above the convex hull (eV/atom) for each material in a given csv containing material formulas and their corresponding total energies per atom (must be per atom, not total overall).
There are three dependencies:
mp-api==0.30.8
mpcontribs-client==5.1.1
pymatgen==2023.1.30
A requirements.txt file is also provided.
pip install -r requirements.txt
The input file should be formatted as follows:
formula,total_energy_per_atom
La9ErO15,-1.323633793
python ehull.py -i input.csv -o output.csv
formula,ev_atom
La9ErO15,7.497252317