Jack K. Pedersen, Thomas A. A. Batchelor, Alexander Bagger, and Jan Rossmeisl, January 2020.

To reproduce the results from the paper "High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions" doi: 10.1021/acscatal.9b04343.

1) enter the directories in the order given by the leading number of the folders, and
2) execute the python scripts in the order given by the leading number of the filenames

Produced using:

program     version
___________ _____________________
python      3.6.3 (and 3.5.3)
ase         3.17.0
gpaw        1.5.1
gpaw-setups 0.9.20000
libxc       4.2.3
numpy       1.16.4 (and 1.13.1)
matplotlib  3.0.3
sklearn	    0.20.3

