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KIT Workflows

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  1. DFT-VASP DFT-VASP Public

    This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCAR file.

    Python 10 5

  2. SEI-Model-Active-Learning SEI-Model-Active-Learning Public

    Workflow for Solid Electrolyte Interface (SEI) model within Active Learning approach

    Jupyter Notebook 7 2

  3. Electrolyte-Screening Electrolyte-Screening Public

    Electrolyte-Screening for battery materials

    Python 5

  4. PCU-MOF PCU-MOF Public

    PCU-MOF

    Python 4 1

  5. DFT-QE DFT-QE Public

    This WaNo performs the DFT calculation using Quantum Espresso code.

    Python 4 1

  6. DFTB-Neural-Net DFTB-Neural-Net Public

    Python 3

Repositories

Showing 10 of 49 repositories
  • Wantibexos Public

    This WaNo implements a subset of the methods available in the WanTiBEXOS code.

    KIT-Workflows/Wantibexos’s past year of commit activity
    0 0 0 0 Updated Mar 7, 2025
  • Wannier90 Public

    This WaNo implements a subset of the methods Wannier90

    KIT-Workflows/Wannier90’s past year of commit activity
    0 0 0 0 Updated Mar 7, 2025
  • Pyiron-Simstack-Best-Practices Public

    Minimum implementation in SimStack and pyiron

    KIT-Workflows/Pyiron-Simstack-Best-Practices’s past year of commit activity
    0 0 0 0 Updated Mar 7, 2025
  • EV_curve Public
    KIT-Workflows/EV_curve’s past year of commit activity
    1 MIT 0 0 0 Updated Mar 6, 2025
  • QE_jobs Public
    KIT-Workflows/QE_jobs’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Mar 6, 2025
  • TMD-Alloy Public

    Transition Metal Dicalcogenite, Alloys, Density functional theory, GQCA

    KIT-Workflows/TMD-Alloy’s past year of commit activity
    0 0 0 0 Updated Feb 25, 2025
  • Au-alloy-supported-on-graphene Public

    Stability and catalytic modulation in the evolution of single-atom catalysts to Au–alloy clusters supported on graphene

    KIT-Workflows/Au-alloy-supported-on-graphene’s past year of commit activity
    Python 0 0 0 0 Updated Feb 25, 2025
  • MXene-Monolayers Public

    Here, we investigate the structural, electronic, optical, and excitonic properties of 2D MXene monolayers by using a combination of first-principles and semi-empirical methods.

    KIT-Workflows/MXene-Monolayers’s past year of commit activity
    0 0 0 0 Updated Jan 31, 2025
  • GenChromatographyResin Public

    A workflow for generating all-atom structures polymer network, used as a chromatography resin.

    KIT-Workflows/GenChromatographyResin’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Jan 29, 2025
  • Halide-Perovskites Public

    Assessment of Empirical and Semi-Empirical van der Waals Methods for Halide Perovskites into Density Functional Theory Approach

    KIT-Workflows/Halide-Perovskites’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jan 27, 2025

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