Bob's command-line cheatsheet | git-tips | bobleesj.github.io
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Software I develop:
- skpkg | skpkg-workspace | skpkg-system | skpkg-conda-forge | skpkg-release-scripts
- bobleesj.utils | cifkit | SAF | CBA | CAF
I've been building software with Dr. Anton Oliynyk from CUNY Hunter College. I generate geometric/compositional features and build user-interactive research tools for filtering, preprocessing, and merging crystal data.
| # | Open-source project | Description | Publication Link |
|---|---|---|---|
| 1 | CIF Bond Analyzer (CBA) | Computes the minimum atomic bonding distances from sites, generating histograms and pair counts. | Journal of Alloys and Compounds |
| 2 | Structure Analyzer/Featurizer (SAF) | Generates geometric features of interatomic distances, atomic environment information, and coordination numbers. | Digital Discovery |
| 3 | Composition Analyzer/Featurizer (CAF) | Generates chemical compositional features and provides tools for filtering, sorting, and merging data. | Digital Discovery |
| 4 | cifkit | Python package for .cif coordination geometry and atomic site analysis |  |
| 5 | Inorganic ML descriptors | Thermoelectric materials performance (zT) predictions with ML | ACS Applied Materials & Interfaces |
| 6 | 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: Aor 16, 2025