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    6 repositories

    • tmcinvdes

      Public
      Public repository for preprint "Deep Generative Model for the Dual-Objective Inverse Design of Metal Complexes"
      Python
      •
      MIT License
      •0•2•2•0•Updated Nov 29, 2024Nov 29, 2024

    • tmQMg

      Public
      Repository for the tmQMg dataset files and analysis scripts.
      Python
      •
      MIT License
      •4•10•1•0•Updated Oct 16, 2024Oct 16, 2024

    • HyDGL

      Public
      Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
      Python
      •
      MIT License
      •2•8•0•0•Updated Oct 6, 2024Oct 6, 2024

    • uiocompcat.github.io

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

    • AABBA

      Public
      AABBA is a Python library for applying autocorrelation (AC) functions
      Python
      •
      MIT License
      •2•2•1•0•Updated Sep 3, 2024Sep 3, 2024

    • tmQM

      Public
      tmQM dataset files
      q
      •
      MIT License
      •5•46•2•0•Updated Aug 13, 2024Aug 13, 2024