Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
Advanced electrochemical impedance spectroscopy (EIS) simulation, fitting, and equivalent circuit analysis platform.
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.
Interactive X-ray diffraction reference patterns and observed−simulated difference plots.
A Python toolkit for analyzing molecular and surface electrocatalysts in solvated and ion-rich environments
ML-assisted electrocatalyst screening workflow
Windows desktop app for catalyst cost estimation: live metal prices, preparation-route costing, and source-linked literature benchmarks across thermo- and electrocatalyst families.
Green hydrogen electrolysis catalyst discovery — 20-doc research synthesis, Bayesian optimisation, CaWO4 phase engineering, SHAP analysis, Streamlit dashboard
Python tools for electrochemical data import, plotting, and analysis, with support for CV, CA, CP, DPV, and electrocatalysis workflows.
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