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    12 repositories

    • tmQMg

      Public
      Repository for the tmQMg dataset files and analysis scripts.
      Python
      •
      MIT License
      •6•14•1•0•Updated Nov 6, 2025Nov 6, 2025

    • tmQMg_star

      Public
      Repository for the tmQMg* dataset files.
      Python
      •
      Creative Commons Attribution 4.0 International
      •0•2•1•0•Updated Nov 3, 2025Nov 3, 2025

    • MOF-AABBA-ML

      Public
      Applying AABBA representations in machine learning
      Python
      •0•0•0•0•Updated Oct 17, 2025Oct 17, 2025

    • BiFuN-L

      Public
      Repository for the BiFuN-L dataset
      0•0•0•0•Updated Aug 7, 2025Aug 7, 2025

    • AABBA

      Public
      AABBA is a Python library for applying autocorrelation (AC) functions
      Python
      •
      MIT License
      •2•3•2•0•Updated Aug 6, 2025Aug 6, 2025

    • MOF-AABBA

      Public
      Python scripts for calculating AABBA autocorrelation vectors for metalorganic frameworks.
      Python
      •0•0•0•0•Updated Jul 15, 2025Jul 15, 2025

    • chromophore-moga

      Public
      Code base for the Pareto Lighthouse Multiobjective Genetic Algorithm for the de novo design of transition metal chromophores.
      Python
      •0•0•0•0•Updated Jun 28, 2025Jun 28, 2025

    • HyDGL

      Public
      Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
      Python
      •
      MIT License
      •4•12•0•0•Updated Apr 27, 2025Apr 27, 2025

    • tmcinvdes

      Public
      Public repository for publication "Deep Generative Model for the Dual-Objective Inverse Design of Metal Complexes"
      Python
      •
      MIT License
      •1•7•2•0•Updated Apr 26, 2025Apr 26, 2025

    • tmQM

      Public
      tmQM dataset files
      q
      •
      MIT License
      •9•60•2•0•Updated Mar 17, 2025Mar 17, 2025

    • tmQMg-L

      Public
      Repository for the tmQMg-L dataset files.
      Python
      •
      Other
      •3•13•0•0•Updated Mar 7, 2025Mar 7, 2025

    • uiocompcat.github.io

      Public
      https://uiocompcat.github.io
      HTML
      •0•0•0•0•Updated Sep 4, 2024Sep 4, 2024