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@hauser-group

Hauser Group

Computational Chemistry and Molecular Physics research performed at TU Graz

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  1. pyQChem pyQChem Public

    A Python module for scripting with Q-Chem

    Python 14 12

  2. odft_tools odft_tools Public

    Orbital-free Density Functional Theory in 1D

    Jupyter Notebook 4

  3. scf_guess_tools scf_guess_tools Public

    A collection of tools for working with initial guesses in SCF methods

    Python 3

  4. datasets datasets Public

    Jupyter Notebook 2

  5. mleam mleam Public

    Machine learned embedded atom models for metallic nanoparticles

    Jupyter Notebook 2 2

  6. mlpot mlpot Public

    ML tools for potential energy surface fitting

    Python 1

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