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    8 repositories

    • multiwfn-mac-build

      Public
      A build recipe for Multiwfn on MacOS
      CMake
      •
      MIT License
      •4•31•2•0•Updated Jun 11, 2025Jun 11, 2025

    • polanyi

      Public
      Transition state optimization with force fields in Python.
      Python
      •3•9•0•0•Updated May 16, 2025May 16, 2025

    • morfeus

      Public
      A Python package for calculating molecular features
      Python
      •
      MIT License
      •28•174•2•5•Updated May 6, 2025May 6, 2025

    • libdlfind

      Public
      libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
      Fortran
      •
      GNU Lesser General Public License v3.0
      •4•17•1•2•Updated Apr 6, 2024Apr 6, 2024

    • homebrew-multiwfn

      Public
      A homebrew formula for Multiwfn
      Ruby
      •
      MIT License
      •5•16•1•0•Updated Jan 5, 2024Jan 5, 2024

    • coulson

      Public
      Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
      Python
      •
      MIT License
      •5•15•0•0•Updated Aug 28, 2023Aug 28, 2023

    • .github

      Public
      0•0•0•0•Updated Apr 12, 2023Apr 12, 2023

    • libconeangle

      Public
      Library for calculating exact ligand cone angles
      quantum-chemistryligandsmolecular-features
      Fortran
      •
      MIT License
      •1•13•1•0•Updated Aug 21, 2022Aug 21, 2022