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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 14 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. agentic-workflow-framework agentic-workflow-framework Public

    AI-Driven Agentic Framework for Autonomous Simulation Protocol Generation and Execution

    Python 6 3

  5. DFTB-Neural-Net DFTB-Neural-Net Public

    Python 4

  6. PCU-MOF PCU-MOF Public

    PCU-MOF

    Python 4 1

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