👉 Check scikit-package to save your time sharing scientific code in Python.
🕹️ Check quantem.widget to bring human interactivity to your algorithms and data.
I've been building and maintaining open-source scientific software for electron microscopy, machine learning descriptors, and molecular dynamics. Here are the projects I have been working on:
| # | Open-source project | Description | Publication Link |
|---|---|---|---|
| 1 | quantem.widget | Bring human interactivity into data, compute, physics: 60 fps+ on multidimensional datasets | M&M 2026 (abstract) |
| 2 | scikit-package | Software packaging standards and tools for sharing reusable, maintainable scientific Python code | Digital Discovery |
| 3 | CIF Bond Analyzer (CBA) | Computes the minimum atomic bonding distances from sites, generating histograms. | Journal of Alloys and Compounds |
| 4 | Structure Analyzer/Featurizer (SAF) | Generates geometric features of interatomic distances, atomic environment information, and coordination numbers. | Digital Discovery |
| 5 | Composition Analyzer/Featurizer (CAF) | Generates chemical compositional features and provides tools for filtering, sorting, and merging data. | Digital Discovery |
| 6 | cifkit | Python package for .cif coordination geometry and atomic site analysis |  |
| 7 | Inorganic ML descriptors | Thermoelectric materials performance (zT) predictions with ML | ACS Applied Materials & Interfaces |
| 8 | Crystal structure clustering with SAF/CAF | Unsupervised ML with ~80 features and experimental validation | Journal of American Chemical Society (JACS) |
Features implemented in CIF Bond Analyzer!
Last update: Aug 10, 2026