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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 7 5

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

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

    Jupyter Notebook 6 2

  3. Electrolyte-Screening Electrolyte-Screening Public

    Electrolyte-Screening for battery materials

    Python 4

  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 45 repositories
  • 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 Nov 21, 2024
  • 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 0 MIT 0 0 0 Updated Nov 19, 2024
  • 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
    0 0 0 0 Updated Oct 18, 2024
  • EV_curve Public
    KIT-Workflows/EV_curve’s past year of commit activity
    0 MIT 0 0 0 Updated Oct 7, 2024
  • Resize Public
    KIT-Workflows/Resize’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 7, 2024
  • QE_jobs Public
    KIT-Workflows/QE_jobs’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 7, 2024
  • KIT-Workflows/EV_Analysis’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 7, 2024
  • KIT-Workflows/Structure_creation’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 7, 2024
  • 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 Oct 6, 2024
  • 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.

    KIT-Workflows/DFT-VASP’s past year of commit activity
    Python 7 5 0 1 Updated Jul 21, 2024

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