Jack Pedersen, November 2020

This folder contains scripts and databases with density functional theory (DFT) results used to obtain the results in the paper

Pedersen et al., Surface Electro-Catalysis on High-Entropy Alloys, Curr. Opin. Electrochem., 2020, doi: 10.1016/j.coelec.2020.100651

These files are made available to facilitate transparency in how our results were obtained.

The atomic/electronic structure calculations are facilitated with the python-based open source programs ase (https://wiki.fysik.dtu.dk/ase/index.html) and gpaw (https://wiki.fysik.dtu.dk/gpaw/) with documentation that can be found in the links.

In particular, structures can be visualized and gpaw DFT calculation parameters can be accessed through the database files via a code like the following:

from ase.db import connect
from ase.visualize import view
db = connect('database_name.db')
row = db.get(row_index)
print(row.calculator_parameters)
atoms = db.get_atoms(row_index)
view(atoms)
