Pinned Repositories
DFT-QE
This WaNo performs the DFT calculation using Quantum Espresso code.
DFT-Turbomole
DFT-VASP
This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCAR file.
DFTB-Neural-Net
Electrolyte-Screening
Electrolyte-Screening for battery materials
Fenics-Tensile
This WaNo uses the Finite Element Fenics library to compute the tensile properties of a cylindric body.
Graphite
Creates a POSCAR for graphite in AB stacking
PCU-MOF
PCU-MOF
SEI-Model-Active-Learning
Workflow for Solid Electrolyte Interface (SEI) model within Active Learning approach
Umbrella-Sampling
KIT Workflows's Repositories
KIT-Workflows/DFT-VASP
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/SEI-Model-Active-Learning
Workflow for Solid Electrolyte Interface (SEI) model within Active Learning approach
KIT-Workflows/Electrolyte-Screening
Electrolyte-Screening for battery materials
KIT-Workflows/PCU-MOF
PCU-MOF
KIT-Workflows/DFT-QE
This WaNo performs the DFT calculation using Quantum Espresso code.
KIT-Workflows/DFTB-Neural-Net
KIT-Workflows/DFT-Turbomole
KIT-Workflows/Graphite
Creates a POSCAR for graphite in AB stacking
KIT-Workflows/DFT-Surface
DFT-Surface
KIT-Workflows/Fenics-mesh
This WaNo uses the Finite Element Fenics library
KIT-Workflows/Format-Converter
Converts the geometry file from format A to B
KIT-Workflows/Mult-It
The Mult-It WaNo makes it easy to create lists of floats and integers and read lists of file names!
KIT-Workflows/Battery-Electrodes
Common interface to run workflows for the BIG-MAP platform
KIT-Workflows/CalculateEnergy
KIT-Workflows/DB-Generator
Generates a DB in a .yml file format.
KIT-Workflows/EV_Analysis
KIT-Workflows/EV_curve
KIT-Workflows/FileInput
KIT-Workflows/Graphite-convergence-tests
This workflow generates density functional theory data for a given material and creates a human-readable database in .yml format.
KIT-Workflows/Halide-Perovskites
Assessment of Empirical and Semi-Empirical van der Waals Methods for Halide Perovskites into Density Functional Theory Approach
KIT-Workflows/KMC-CIDEMOD
This WaNo makes a bridge between KMC and continuum models.
KIT-Workflows/KNOW-NOW
KIT-Workflows/Lizardite
Unveiling Oxygen Vacancy Impacts on Lizardite Thermo and Mechanical Properties via DFT within the Workflow Framework SimStack
KIT-Workflows/OPT-KMC
This WaNo performes KMC optimizations of the parameters of the KMC model
KIT-Workflows/QE_jobs
KIT-Workflows/QE_run
KIT-Workflows/Relax_QE
KIT-Workflows/Resize
KIT-Workflows/Structure_creation
KIT-Workflows/Test-WaNo
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).