Energy Above the Convex Hull Calculator

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).

Dependencies

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

Input file format

The input file should be formatted as follows:

formula,total_energy_per_atom
La9ErO15,-1.323633793

Running the program

python ehull.py -i input.csv -o output.csv

Expected output

formula,ev_atom
La9ErO15,7.497252317