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@KIT-Workflows KIT Workflows

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    52 repositories

    • electrooptical-materials

      Public
      Workflow for predicting the Hyperpolarizabilities of a vast set of molecules to screen the best candidates.
      Python
      •0•0•1•1•Updated Aug 5, 2025Aug 5, 2025

    • TMD-Alloy

      Public
      Transition Metal Dicalcogenite, Alloys, Density functional theory, GQCA
      Jupyter Notebook
      •0•0•0•0•Updated Jul 11, 2025Jul 11, 2025

    • agentic-workflow-framework

      Public
      AI-Driven Agentic Framework for Autonomous Simulation Protocol Generation and Execution
      Python
      •1•0•0•0•Updated Jul 7, 2025Jul 7, 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.
      wano
      Python
      •
      Other
      •6•12•0•1•Updated Jun 30, 2025Jun 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.
      0•0•0•0•Updated Jun 17, 2025Jun 17, 2025

    • EV_curve

      Public
      MIT License
      •0•1•0•0•Updated Jun 4, 2025Jun 4, 2025

    • QE_jobs

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 4, 2025Jun 4, 2025

    • EV_Analysis

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 4, 2025Jun 4, 2025

    • Structure_creation

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 3, 2025Jun 3, 2025

    • Resize

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 3, 2025Jun 3, 2025

    • dimensionality-reduction

      Public
      Dimensionality-Reduction for Gold clusters
      Python
      •0•0•0•0•Updated Apr 22, 2025Apr 22, 2025

    • GenChromatographyResin

      Public
      A workflow for generating all-atom structures polymer network, used as a chromatography resin.
      Python
      •
      MIT License
      •0•2•0•0•Updated Apr 9, 2025Apr 9, 2025

    • Pyiron-Simstack-Best-Practices

      Public
      Minimum implementation in SimStack and pyiron
      Jupyter Notebook
      •0•0•0•0•Updated Mar 11, 2025Mar 11, 2025

    • Wantibexos

      Public
      This WaNo implements a subset of the methods available in the WanTiBEXOS code.
      0•0•0•0•Updated Mar 7, 2025Mar 7, 2025

    • Wannier90

      Public
      This WaNo implements a subset of the methods Wannier90
      0•0•0•0•Updated Mar 7, 2025Mar 7, 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
      Python
      •0•0•0•0•Updated Feb 25, 2025Feb 25, 2025

    • Halide-Perovskites

      Public
      Assessment of Empirical and Semi-Empirical van der Waals Methods for Halide Perovskites into Density Functional Theory Approach
      Jupyter Notebook
      •0•1•0•0•Updated Jan 27, 2025Jan 27, 2025

    • KNOW-NOW

      Public
      Python
      •
      Other
      •0•0•0•0•Updated Jun 19, 2024Jun 19, 2024

    • SEI-Model-Active-Learning

      Public
      Workflow for Solid Electrolyte Interface (SEI) model within Active Learning approach
      Jupyter Notebook
      •
      Other
      •2•7•0•0•Updated May 13, 2024May 13, 2024

    • FileInput

      Public
      MIT License
      •0•0•0•0•Updated Feb 14, 2024Feb 14, 2024

    • CalculateEnergy

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Feb 14, 2024Feb 14, 2024

    • QE_run

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Feb 14, 2024Feb 14, 2024

    • Relax_QE

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Feb 14, 2024Feb 14, 2024

    • Mult-It

      Public
      The Mult-It WaNo makes it easy to create lists of floats and integers and read lists of file names!
      Python
      •
      Other
      •0•0•0•0•Updated Dec 18, 2023Dec 18, 2023

    • Test-WaNo

      Public
      The Test-WaNo WaNo implements the most used functionalities available within the SimStack workflow framework to define the inputs fields of the Graphical User Interface(GUI).
      wano
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 7, 2023Dec 7, 2023

    • Fenics-mesh

      Public
      This WaNo uses the Finite Element Fenics library
      Python
      •0•0•0•0•Updated Nov 1, 2023Nov 1, 2023

    • Electrolyte-Screening

      Public
      Electrolyte-Screening for battery materials
      Python
      •
      Other
      •0•6•0•0•Updated Oct 12, 2023Oct 12, 2023

    • DFT-QE

      Public
      This WaNo performs the DFT calculation using Quantum Espresso code.
      Python
      •
      Other
      •2•3•0•0•Updated Oct 9, 2023Oct 9, 2023

    • DFT-Surface

      Public
      DFT-Surface
      wano
      Python
      •
      Other
      •1•1•0•0•Updated Sep 27, 2023Sep 27, 2023

    • Graphite

      Public
      Creates a POSCAR for graphite in AB stacking
      Python
      •
      Other
      •0•1•0•0•Updated Sep 19, 2023Sep 19, 2023