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@KIT-Workflows

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 12 6

  2. Electrolyte-Screening Electrolyte-Screening Public

    Electrolyte-Screening for battery materials

    Python 7

  3. SEI-Model-Active-Learning SEI-Model-Active-Learning Public

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

    Jupyter Notebook 7 2

  4. DFTB-Neural-Net DFTB-Neural-Net Public

    Python 4

  5. PCU-MOF PCU-MOF Public

    PCU-MOF

    Python 4 1

  6. DFT-QE DFT-QE Public

    This WaNo performs the DFT calculation using Quantum Espresso code.

    Python 3 2

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