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1. MPExplorer MPExplorer Public

   Interactive tool to search and visualize real DFT (density functional theory, a quantum-chemistry simulation method) data for four catalyst materials from the Materials Project database and openly …

   HTML

2. CatalystBO CatalystBO Public

   Uses Bayesian optimization (a ML search strategy) to recommend which photocatalyst recipe to test next in the lab, instead of guessing or testing every possible combination.

   Python

3. CatalystML CatalystML Public

   Attempt-23 Physics-informed machine learning framework for predicting photocatalysts performance using chemically meaningful descriptors.

   Python

4. ExplainableCatML ExplainableCatML Public

   Compares five explainable-AI methods (SHAP, LIME, ALE, permutation importance, counterfactual search) side by side to check whether a machine-learning model learned real chemistry or just a coincid…

   HTML

5. MieCatalystML MieCatalystML Public

   Simulates how light scatters off tiny copper-oxide particles (Mie theory, an exact electromagnetic-scattering solution) to predict catalytic activity. Validated against real lab measurements, with …

   Python

6. SpectraHub SpectraHub Public

   End-to-end pipeline for computed X-ray absorption spectra (XAS) from Materials Project, SQLite storage, spectral feature engineering, unsupervised clustering/similarity search, and ML models predic…

   Python