Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
A Python toolkit for analyzing molecular and surface electrocatalysts in solvated and ion-rich environments
This repository contains a Python script designed to perform Density Functional Theory (DFT) calculations to obtain the Oxygen Evolution Reaction (OER) free energy. The calculations are conducted using GPAW, and ASE (Atomic Simulation Environment) is used for system design.
Green hydrogen electrolysis catalyst discovery — 20-doc research synthesis, Bayesian optimisation, CaWO4 phase engineering, SHAP analysis, Streamlit dashboard
ML-assisted electrocatalyst screening workflow
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