This folder contains scripts to reproduce the results of the paper "Identifying the best Catalyst for the Oxygen Evolution Reaction through Complementary Experimental and Theoretical Exploration of a High Entropy Oxide Composition Space" 

The folder generate_surface contains a simple script to generate a HEO surface and relax it. All structures are relaxed with the same parameters. 

The folders OH_cus, O_cus, OH_bridge, OOH_cus, OOH_bridge, slab_refs, mol_refs and pure_oxides contain ASE databases with adsorbates and relevant references. For more information on how to use the databases see https://wiki.fysik.dtu.dk/ase/tutorials/tut06_database/database.html. The folders OH_cus, OH_bridge and O_cus also contain a script to generate fingerprints for the adsorption sites and a script to fit the data to a linear model, as well as the resulting fits used for the analysis in the paper.

The folder surface_model contains scripts to generate a 100x100 surface for different compositions and evaluate the resulting current as a function of potential.  

The folder Figure4 contains the scripts necessary to generate this figure. The folder ESI contains the data necessary to generate the figures from the electronic supplementary information that are based on theoretical calculations.

Program versions:
GPAW 21.6.0
ASE 3.22.0
numpy 1.19.4
scipy 1.5.4
libxc 5.1.5
scikit-learn 0.23.2 


