Generates a DB in a .yml file format.
The DFT-QE WaNo implements a wide range of methods available within the QE code
The DFT-Turbomole WaNo implements a wide range of methods available within the Turbomole code
The DFT-VASP WaNo implements a wide range of methods available within the VASP code
Electrolyte-Screening for battery materials.
Creates a POSCAR for graphite in AB stacking
This WaNo perform a plot of Morse potential for diatomic molecules
This is a WaNo Template
his repository provides the WaNos used in the PCU-MOF Workflow
The pyiron workflows presented in PMD onboarding workshop, 2021-04-29
This WaNo will make a plot of the inquired data. It allows us to switch between Same-graph and Subplot modes
This WaNo performs a Projectiles motion simulation of a golf ball.
This WaNo creates a Float or integer list in a yml file with a customized range of data.
Workflow for Solid Electrolyte Interface (SEI) model within Active Learning approach.
This WaNo prints a stop message
This WaNo uses a python script to generate a table in .csv and .yml formats.
This WaNo shows the most used functionalities available within the SimStack workflow framework.
The workflow uses FEniCS FEM solver to solve Poisson Equation for deflection of a circular membrane under a distributed Gaussian load
Find the empirical potential best suited for a FS study using FS energy as the benchmark
Evaluate segregation energies using empirical potentials and compare with DFT
The workflow obtain macroscopica mechanical response based on atomistic mechanical properties
description of what the workflow does
In this workflow, an experimental dataset of a tensile test is obtained via sparql queries to a triple store. Then the elastic modulus of the sample is calculcated and the result is returned to a triple store.