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@ppqm Psi Phi Quantum Mechanics

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    9 repositories

    • ppqm

      Public
      Enable cheminformatics and quantum chemistry
      Python
      •
      MIT License
      •17•81•2•1•Updated Sep 6, 2026Sep 6, 2026

    • hpc_funcs

      Public
      Python
      •
      MIT License
      •1•1•0•0•Updated May 7, 2026May 7, 2026

    • hpce_utils

      Public archive
      Python
      •
      MIT License
      •1•1•0•0•Updated Nov 6, 2025Nov 6, 2025

    • dataset-proton-affinity

      Public
      Dataset for proton affinity of small molecules. Based on http://gdb.unibe.ch/downloads/
      Python
      •
      MIT License
      •1•1•0•0•Updated May 17, 2020May 17, 2020

    • fitting

      Public
      This repository contains datasets and helper scripts for reparametrization of SQM methods.
      Shell
      •
      Creative Commons Zero v1.0 Universal
      •1•3•0•0•Updated Apr 25, 2020Apr 25, 2020

    • nddo-master-input

      Public
      Python
      •0•0•0•0•Updated Jun 11, 2017Jun 11, 2017

    • dataset-qm9

      Public
      0•2•0•0•Updated Jun 10, 2017Jun 10, 2017

    • ppqm_fortran

      Public
      Fortran
      •
      GNU General Public License v2.0
      •0•2•0•0•Updated Apr 11, 2017Apr 11, 2017

    • ppqm.github.io

      Public
      HTML
      •0•0•0•0•Updated Aug 17, 2016Aug 17, 2016
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