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Psi Phi Quantum Mechanics

Open-source quantum chemisty, cheminfomatics and machine learning stuff

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  1. ppqm ppqm Public

    Enable cheminformatics and quantum chemistry

    Python 81 17

  2. fitting fitting Public

    This repository contains datasets and helper scripts for reparametrization of SQM methods.

    Shell 3 1

  3. ppqm_fortran ppqm_fortran Public

    Fortran 2

  4. dataset-qm9 dataset-qm9 Public

    2

  5. dataset-proton-affinity dataset-proton-affinity Public

    Dataset for proton affinity of small molecules. Based on http://gdb.unibe.ch/downloads/

    Python 1 1

  6. hpce_utils hpce_utils Public archive

    Python 1 1

Repositories

Showing 9 of 9 repositories
  • ppqm Public

    Enable cheminformatics and quantum chemistry

    ppqm/ppqm's past year of commit activity
    Python 81 MIT 17 2 0 Updated Sep 14, 2026
  • hpc_funcs Public
    ppqm/hpc_funcs's past year of commit activity
    Python 1 MIT 1 0 0 Updated May 7, 2026
  • hpce_utils Public archive
    ppqm/hpce_utils's past year of commit activity
    Python 1 MIT 1 0 0 Updated Nov 6, 2025
  • dataset-proton-affinity Public

    Dataset for proton affinity of small molecules. Based on http://gdb.unibe.ch/downloads/

    ppqm/dataset-proton-affinity's past year of commit activity
    Python 1 MIT 1 0 0 Updated May 17, 2020
  • fitting Public

    This repository contains datasets and helper scripts for reparametrization of SQM methods.

    ppqm/fitting's past year of commit activity
    Shell 3 CC0-1.0 1 0 0 Updated Apr 25, 2020
  • nddo-master-input Public
    ppqm/nddo-master-input's past year of commit activity
    Python 0 0 0 0 Updated Jun 11, 2017
  • dataset-qm9 Public
    ppqm/dataset-qm9's past year of commit activity
    2 0 0 0 Updated Jun 10, 2017
  • ppqm_fortran Public
    ppqm/ppqm_fortran's past year of commit activity
    Fortran 2 GPL-2.0 0 0 0 Updated Apr 11, 2017
  • ppqm.github.io Public
    ppqm/ppqm.github.io's past year of commit activity
    HTML 0 0 0 0 Updated Aug 17, 2016

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