Bob's command-line cheatsheet | git-tips |
Package I actively develop and maintain:
- skpkg | issue | fork | cf | cf-fork
- skpkg-workspace | issue | fork
- skpkg-system | issue | fork
- skpkg-conda-forge | issue | fork
- bg-release scripts | issue | fork
- cifkit | issue | cf | cf-fork
During my spare time, I collaborate 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.
| # | 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) |
I document my learning and share my personal essays here: https://bobleesj.github.io/blog
Features implemented in CIF Bond Analyzer!
Last update: Aor 16, 2025