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.

SEI-Model-Active-Learning

Workflow for Solid Electrolyte Interface (SEI) model within Active Learning approach

DFT-QE

This WaNo performs the DFT calculation using Quantum Espresso code.

DFTB-Neural-Net

PCU-MOF

PCU-MOF

DFT-Turbomole

Electrolyte-Screening

Electrolyte-Screening for battery materials

Fenics-mesh

This WaNo uses the Finite Element Fenics library

Mult-It

The Mult-It WaNo makes it easy to create lists of floats and integers and read lists of file names!

Battery-Electrodes

Common interface to run workflows for the BIG-MAP platform

CalculateEnergy

DB-Generator

Generates a DB in a .yml file format.

DFT-Surface

DFT-Surface

Dihedral-Scan

SimStack workflow that score torsions in molecules with SIMONA and perform a high level quantum dihedral scan with Turbomole

EV_Analysis

EV_curve

FileInput

Format-Converter

Converts the geometry file from format A to B

Graphite

Creates a POSCAR for graphite in AB stacking

Graphite-convergence-tests

This workflow generates density functional theory data for a given material and creates a human-readable database in .yml format.

KMC-CIDEMOD

This WaNo makes a bridge between KMC and continuum models.

Lizardite

Unveiling Oxygen Vacancy Impacts on Lizardite Thermo and Mechanical Properties via DFT within the Workflow Framework SimStack

Motion-of-a-Golf-Ball

tutorial for the Motion of a Golf Ball

OPT-KMC

This WaNo performes KMC optimizations of the parameters of the KMC model

QE_run

Relax_QE

Resize

Structure-Optimizer

Organic Molecules Structure Optimizer

Structure_creation

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).