This record contains the following files:

NiOOH.zip
	Contains the optimized geometries corresponding to all studied NiOOH systems, with all relevant OER intermediates.
	Each subfolder corresponds to one of the studied NiOOH systems. The folder names follow the naming convention used in the associated publication.
	These structures were obtained using CP2K.
	The geometries are given in the XYZ file format.
	The total energy of each structure can be found on the second line of the XYZ file.
	
FeOOH.zip
	Contains the optimized geometries corresponding to all studied FeOOH systems, with all relevant OER intermediates.
	Each subfolder corresponds to one of the studied FeOOH systems. The folder names follow the naming convention used in the associated publication.
	These structures were obtained using CP2K.
	The geometries are given in the XYZ file format.
	The total energy of each structure can be found on the second line of the XYZ file.

joint_NiOOH_FeOOH.zip
	Contains the optimized geometries corresponding to all studied joint NiOOH/FeOOH systems, with all relevant OER intermediates.
	Each subfolder corresponds to one of the studied systems. The folder names follow the naming convention used in the associated publication.
	These structures were obtained using CP2K.
	The geometries are given in the XYZ file format.
	The total energy of each structure can be found on the second line of the XYZ file.

input.inp
	Sample CP2K input file.
	The input file is a simple text file.

CHE.py
	Python script which calculates the free energy steps and generates the plots used in the article.
	This file is a Python3 script.