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    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.
      0•0•0•0•Updated Nov 21, 2024Nov 21, 2024

    • GenChromatographyResin

      Public
      A workflow for generating all-atom structures polymer network, used as a chromatography resin.
      Python
      •
      MIT License
      •0•0•0•0•Updated Nov 19, 2024Nov 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
      0•0•0•0•Updated Oct 18, 2024Oct 18, 2024

    • EV_curve

      Public
      MIT License
      •0•0•0•0•Updated Oct 7, 2024Oct 7, 2024

    • Resize

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 7, 2024Oct 7, 2024

    • QE_jobs

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 7, 2024Oct 7, 2024

    • EV_Analysis

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 7, 2024Oct 7, 2024

    • Structure_creation

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 7, 2024Oct 7, 2024

    • Halide-Perovskites

      Public
      Assessment of Empirical and Semi-Empirical van der Waals Methods for Halide Perovskites into Density Functional Theory Approach
      Jupyter Notebook
      •0•0•0•0•Updated Oct 6, 2024Oct 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.
      wano
      Python
      •
      Other
      •5•7•0•1•Updated Jul 21, 2024Jul 21, 2024

    • 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•6•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•4•0•0•Updated Oct 12, 2023Oct 12, 2023

    • DFT-QE

      Public
      This WaNo performs the DFT calculation using Quantum Espresso code.
      Python
      •
      Other
      •1•4•0•0•Updated Oct 9, 2023Oct 9, 2023

    • DFT-Surface

      Public
      DFT-Surface
      wano
      Python
      •
      Other
      •1•0•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

    • DB-Generator

      Public
      Generates a DB in a .yml file format.
      Python
      •
      Other
      •0•0•0•0•Updated Sep 19, 2023Sep 19, 2023

    • PCU-MOF

      Public
      PCU-MOF
      Python
      •
      GNU General Public License v3.0
      •1•4•0•0•Updated Sep 19, 2023Sep 19, 2023

    • DFT-Turbomole

      Public
      wano
      Python
      •
      Other
      •1•1•0•0•Updated Sep 19, 2023Sep 19, 2023

    • KMC-CIDEMOD

      Public
      This WaNo makes a bridge between KMC and continuum models.
      Python
      •1•0•0•0•Updated Aug 30, 2023Aug 30, 2023

    • OPT-KMC

      Public
      This WaNo performes KMC optimizations of the parameters of the KMC model
      Python
      •0•0•0•0•Updated Jul 27, 2023Jul 27, 2023

    • Battery-Electrodes

      Public
      Common interface to run workflows for the BIG-MAP platform
      Python
      •0•0•0•0•Updated Jul 18, 2023Jul 18, 2023

    • Lizardite

      Public
      Unveiling Oxygen Vacancy Impacts on Lizardite Thermo and Mechanical Properties via DFT within the Workflow Framework SimStack
      0•0•0•0•Updated May 16, 2023May 16, 2023