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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 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

Repositories

Showing 10 of 54 repositories
  • Physics-Informed-Nanoclusters Public

    Interpretable, Physics-Informed Learning Reveals Sulfur Adsorption and Poisoning Mechanisms in 13-Atom Icosahedra Nanoclusters

    KIT-Workflows/Physics-Informed-Nanoclusters’s past year of commit activity
    0 MIT 0 0 0 Updated Jan 16, 2026
  • electrooptical-materials Public

    Workflow for predicting the Hyperpolarizabilities of a vast set of molecules to screen the best candidates.

    KIT-Workflows/electrooptical-materials’s past year of commit activity
    Python 0 1 1 1 Updated Jan 7, 2026
  • Nanocluster_Transformers Public

    This repository accompanies our study on atomically precise 13-atom icosahedral nanoclusters built from Group IV hosts (Ti, Zr, Hf) doped with a single transition-metal (3d/4d/5d). Using large-scale DFT and a TabTransformer-based model

    KIT-Workflows/Nanocluster_Transformers’s past year of commit activity
    Python 0 0 0 0 Updated Nov 19, 2025
  • agentic-workflow-framework Public

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

    KIT-Workflows/agentic-workflow-framework’s past year of commit activity
    Python 1 1 0 0 Updated Oct 10, 2025
  • Battery-Electrodes Public

    Common interface to run workflows for the BIG-MAP platform

    KIT-Workflows/Battery-Electrodes’s past year of commit activity
    Python 0 0 0 0 Updated Sep 25, 2025
  • TMD-Alloy Public

    Transition Metal Dicalcogenite, Alloys, Density functional theory, GQCA

    KIT-Workflows/TMD-Alloy’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jul 11, 2025
  • 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 12 6 0 1 Updated Jun 30, 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 1 0 0 Updated Jun 17, 2025
  • EV_curve Public
    KIT-Workflows/EV_curve’s past year of commit activity
    1 MIT 0 0 0 Updated Jun 4, 2025
  • QE_jobs Public
    KIT-Workflows/QE_jobs’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Jun 4, 2025

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