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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 https://gdb.unibe.ch/downloads/

    Python 1 1

  6. hpce_utils hpce_utils Public

    Python 1

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