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@hauser-group

Hauser Group

Computational Chemistry and Molecular Physics research performed at TU Graz

Popular repositories Loading

  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. datasets datasets Public

    Jupyter Notebook 2

  4. mleam mleam Public

    Machine learned embedded atom models for metallic nanoparticles

    Jupyter Notebook 2 2

  5. mlpot mlpot Public

    ML tools for potential energy surface fitting

    Python 1

  6. ridge_integrator ridge_integrator Public

    Partition sum calculator for molecular pore propagation scenarios

    Python

Repositories

Showing 7 of 7 repositories
  • scf_guess Public
    hauser-group/scf_guess’s past year of commit activity
    Python 0 0 0 0 Updated Nov 13, 2024
  • mleam Public

    Machine learned embedded atom models for metallic nanoparticles

    hauser-group/mleam’s past year of commit activity
    Jupyter Notebook 2 2 0 0 Updated Nov 4, 2024
  • odft_tools Public

    Orbital-free Density Functional Theory in 1D

    hauser-group/odft_tools’s past year of commit activity
    Jupyter Notebook 4 0 0 0 Updated Oct 8, 2024
  • ridge_integrator Public

    Partition sum calculator for molecular pore propagation scenarios

    hauser-group/ridge_integrator’s past year of commit activity
    Python 0 0 0 0 Updated Sep 16, 2022
  • pyQChem Public

    A Python module for scripting with Q-Chem

    hauser-group/pyQChem’s past year of commit activity
    Python 14 BSD-2-Clause 12 0 0 Updated Aug 16, 2022
  • mlpot Public

    ML tools for potential energy surface fitting

    hauser-group/mlpot’s past year of commit activity
    Python 1 0 1 0 Updated Dec 23, 2021
  • datasets Public
    hauser-group/datasets’s past year of commit activity
    Jupyter Notebook 2 0 0 0 Updated Jan 12, 2021

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