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MaurerGroup

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  1. SchNet-vdW SchNet-vdW Public

    ASE interface to perform dispersion-inclusive geometry optimizations with SchNet interatomic potentials

    Python 4 2

  2. dfttoolkit dfttoolkit Public

    A collection of python modules to handle DFT calculations

    Python 1

Repositories

Showing 10 of 29 repositories
  • dfttoolkit Public

    A collection of python modules to handle DFT calculations

    maurergroup/dfttoolkit’s past year of commit activity
    Python 1 GPL-3.0 0 6 6 Updated Feb 25, 2025
  • ACEfriction.jl Public Forked from ACEsuit/ACEfriction.jl

    Machine Learning Friction Tensors with ACE

    maurergroup/ACEfriction.jl’s past year of commit activity
    Julia 0 MIT 2 0 0 Updated Feb 24, 2025
  • deltascf-aims Public

    An application to automate core level spectroscopy simulations in FHI-aims

    maurergroup/deltascf-aims’s past year of commit activity
    Python 3 GPL-3.0 1 7 4 Updated Feb 24, 2025
  • PX919 Public

    Interactive Jupyter notebooks on topics of computational chemistry

    maurergroup/PX919’s past year of commit activity
    Jupyter Notebook 6 1 0 0 Updated Jan 24, 2025
  • core-level-spec-tools Public

    A tool suite to assist in the automation of simulating core-level XPS and NEXAFS spectra for molecule-metal interfaces.

    maurergroup/core-level-spec-tools’s past year of commit activity
    Python 1 1 0 0 Updated Jun 28, 2024
  • SlurmSubmission.jl Public Forked from jamesgardner1421/SlurmSubmission.jl
    maurergroup/SlurmSubmission.jl’s past year of commit activity
    Julia 0 MIT 1 0 0 Updated May 30, 2024
  • ase_local Public
    maurergroup/ase_local’s past year of commit activity
    Python 0 0 0 0 Updated May 3, 2024
  • ACEpotentials-Tutorial Public Forked from wcwitt/ACEpotentials-Tutorial
    maurergroup/ACEpotentials-Tutorial’s past year of commit activity
    Jupyter Notebook 0 MIT 2 0 0 Updated Sep 12, 2023
  • ml-gas-surface Public Forked from wgst/ml-gas-surface

    Instructions and scripts for adaptive sampling for gas-surface dynamics

    maurergroup/ml-gas-surface’s past year of commit activity
    Jupyter Notebook 0 MIT 1 0 0 Updated Aug 30, 2023
  • cube_tools Public

    Python scripts to operate on cube files

    maurergroup/cube_tools’s past year of commit activity
    Python 1 1 0 0 Updated Mar 18, 2023
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