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electrocatalysis

Here are 3 public repositories matching this topic...

NabKh / OER-Free-Energy-GPAW

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.

quantum-chemistry materials-science catalysis electrocatalysis

Updated Nov 18, 2024
Python

m4cd4r4 / green-h2-catalyst-research

Green hydrogen electrolysis catalyst discovery — 20-doc research synthesis, Bayesian optimisation, CaWO4 phase engineering, SHAP analysis, Streamlit dashboard

machine-learning computational-chemistry xgboost materials-science bayesian-optimization streamlit green-hydrogen electrocatalysis oxygen-evolution-reaction pem-electrolyzer acid-oer catalyst-screening

Updated Mar 14, 2026
Python

Junhepark / Surface-Adsorption-and-Geometry-Evaluator-SAGE-

ML-assisted electrocatalyst screening workflow

computational-chemistry streamlit electrocatalysis open-catalyst-project catalyst-screening

Updated Mar 23, 2026
Python

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