News

Apr 20, 2025 - Published SAF descriptors in JACS

I generated 97 features with SAF for binary .cif files, which provided the unsupervised learning algorithm with data for crystal structure classification.

Paper: https://doi.org/10.1021/jacs.5c03510

Jan 17, 2025 - Published SAF/CAF software in Digital Discovery

I developed two Python packages, SAF and CAF, designed for structure- and composition-based features from .cif files.

Paper: https://doi.org/10.1039/D4DD00332B

CAF: https://github.com/bobleesj/composition-analyzer-featurizer

SAF: https://github.com/bobleesj/structure-analyzer-featurizer

Dec 16, 2024 - Published thermoelectricin prediction in ACS Applied Materials & Interfaces

I contributed to a publication discussing thermoelectric performance with ML methods.

Paper: https://doi.org/10.1021/acsami.4c19149

Nov 15, 2024 - Published cifkit in Journal of Open Source Software (JOSS)

I developed a Python package called cifkit. It makes coordination geometry and atomic site analysis simple. The algorithm developed in cifkit is used in SAF.

Paper: https://joss.theoj.org/papers/10.21105/joss.07205

cifkit: https://bobleesj.github.io/cifkit/

Peer-review: https://github.com/openjournals/joss-reviews/issues/7205

Mar 5, 2024 - Published coordination environment software in Journal of Alloys and Compounds

I developed Python software for coordination envionrment chracterization of RE23Co6.7In20.3 (RE = Gd–Tm, Lu)

Paper: https://doi.org/10.1016/j.jallcom.2023.173241

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