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@ppqm

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 72 18

  2. fitting fitting Public

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

    Shell 3 1

  3. dataset-qm9 dataset-qm9 Public

    3

  4. ppqm_fortran ppqm_fortran Public

    Fortran 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

    Python 1

Repositories

Showing 8 of 8 repositories
  • hpce_utils Public
    Python 1 MIT 0 0 0 Updated Nov 29, 2024
  • ppqm Public

    Enable cheminformatics and quantum chemistry

    Python 72 MIT 18 2 0 Updated Jan 11, 2024
  • dataset-proton-affinity Public

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

    Python 1 MIT 1 0 0 Updated May 17, 2020
  • fitting Public

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

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

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