OER active learning

This repository contains the code required to perform active learning for the oxygen evolution reaction with homogeneous catalysts, the accompanying paper was published in Molecules.

Installing packages

Use the package and environment manager conda to install the necessary software.

conda env create -f oer_active.yml

Data

The RACs, and binding energy data is found in the racs_and_desc directory. The data for the binding energies was generated by analysing the gaussian output logfiles.

Running

Each notebook works as a standalone once the data is forked.