PMD Workflow Store

Structural Analysis of Oxide Glasses

glass structural analysis RDF coordination Qn species ring statistics structure factor cavities amorphouspy atomistics

Complete structural analysis workflow for oxide glasses using amorphouspy: radial distribution functions, coordination numbers, Qn species, bond angle distributions, structure factor S(q), Guttman ring statistics, and cavity analysis.

Achraf Atila <achraf.atila@bam.de>

v0.1.0

Silica Glass via Melt-Quench

workflow glass SiO2 melt-quench LAMMPS amorphouspy SHIK molecular dynamics atomistics

Minimal workflow for producing a silica glass structure from a multi-stage melt-quench simulation using amorphouspy and LAMMPS with the SHIK interatomic potential.

Achraf Atila <achraf.atila@bam.de>

v0.1.0

DiMoGraph Active Learning of Gaussian Process Regression

pyiron scikit-learn owlready2 Gaussian process regression active learning machine learning

Active learning of Gaussian Process Regression based on a network model using the workflow manager pyiron.

Florian Fuchs <florian.fuchs@enas.fraunhofer.de>, Fabian Teichert <fabian.teichert@enas.fraunhofer.de>, Philipp Schulze <pschulze@math.tu-berlin.de>

v0.1.0

LAMMPS example (pyiron_workflow)

workflow pyiron_workflow LAMMPS molecular dynamics atomistics

Minimal LAMMPS example using arbitrary atomistics engines via pyiron_workflow; demonstrated with LAMMPS.

Han Mai <h.mai@mpie.de>

pyiron_workflow_lammps_example-0.0.1

Equations of state (pyiron_workflow)

workflow pyiron_workflow LAMMPS molecular dynamics equations of state atomistics

Compute equations of state using arbitrary atomistics engines via pyiron_workflow; demonstrated here with LAMMPS.

Han Mai <h.mai@mpie.de>

pyiron_workflow_equations_of_state-0.0.1

Structure optimisation (pyiron_workflow)

workflow pyiron_workflow LAMMPS molecular dynamics structure optimisation atomistics

Perform structure optimisation using arbitrary atomistics engines via pyiron_workflow; demonstrated here with LAMMPS.

Han Mai <h.mai@mpie.de>

pyiron_workflow_structure_optimisation-0.0.1

Surface energies (pyiron_workflow)

workflow pyiron_workflow LAMMPS molecular dynamics surface energy atomistics

Compute surface energies using arbitrary atomistics engines via pyiron_workflow; demonstrated here with LAMMPS.

Han Mai <h.mai@mpie.de>

pyiron_workflow_surface_energies-0.0.1

Pure grain boundary properties (pyiron_workflow)

workflow pyiron_workflow LAMMPS molecular dynamics grain boundary atomistics

Compute pure grain boundary properties using arbitrary atomistics engines via pyiron_workflow; demonstrated here with LAMMPS.

Han Mai <h.mai@mpie.de>

pyiron_workflow_grain_boundary_properties-0.0.1

DiMoGraph Gaussian Process Regression

pyiron skikit-learn Gaussian process regression

Demonstrate performing Gaussian Process Regresssion of some test data with pyiron.

Florian Fuchs <florian.fuchs@enas.fraunhofer.de>, Philipp Schulze <pschulze@math.tu-berlin.de>, Fabian Teichert <fabian.teichert@enas.fraunhofer.de>

v0.1.0

EV_curve

SimStack WaNo EV_curve

This workflow for structural optimization and energy-volume curve calculation for elements using the Quantum Espresso package, a material simulation tool based on density functional theory (DFT).

J. Schaarschmidt, A. Buldin

v0.0.3

DiMad Knowledge Graph Access with Python

knowledge graph sparql pandas matplotlib ipywidgets

Access and explore measurement data from the DiMad Knowledge Graph using Python.

Lukas Koschmieder <l.koschmieder@access-technology.de>

0.1.0

MICRESS Benchmark of Early-Stage Growth from Liquid State (SimStack)

micress phase-field solidification early-stage growth benchmark

Benchmark simulation of early-stage growth from liquid state using MICRESS.

Lukas Koschmieder <l.koschmieder@access-technology.de>, Janin Eiken <j.eiken@access-technology.de>

0.1.2

pyiron DAMASK tensile simulation

Workflow DAMASK Tensile simulation LAMMPS

Run a DAMASK tensile simulation in pyiron

Ujjal Saikia <u.saikia@mpie.de>

v0.0.2-alpha

pyiron DAMASK multiple rolling example

Workflow DAMASK Rolling simulation DSMS

Run a DAMASK multiple rolling simulation in pyiron

Ujjal Saikia <u.saikia@mpie.de>

v0.0.2-alpha

MICRESS Benchmark of Early-Stage Growth from Liquid State (pyiron)

micress phase-field solidification early-stage growth benchmark

Benchmark simulation of early-stage growth from liquid state using MICRESS.

Lukas Koschmieder <l.koschmieder@access-technology.de>, Janin Eiken <j.eiken@access-technology.de>

0.2.0

Wind Turbine Rotor Blade Lifetime Extrapolation

workflow simulation fem calculix

Calculate expected remaining lifetime and damage in all parts of a wind turbine rotor blade according to manufacturing parameters and operational parameters.

Sebastian Schröck <sebastian.schroeck@th-deg.de>, Alexander Seidel <alexander.seidel@tum.de>, Marc Luger <marc.luger@th-deg.de>

1.0.2

KNOW-NOW

LIGGGHTS DEM

These SimStack Wanos can be used to perform a pressing simulation with the DEM solver LIGGGHTS.

Celso R. C. Rego <celsorego@kit.edu>, Björn Mieller <bjoern.mieller@bam.de>

v.0.0.2

pyiron LAMMPS example

workflow LAMMPS molecular dynamics

Run a lammps calculation in pyiron

Han Mai <h.mai@mpie.de>

v0.02_alpha

Monte Carlo Spin Dynamic with CINOLA

workflow CINOLA spin dynamics monte carlo

Spin dynamics example

Simon Bekemeier <simon.bekemeier@hsbi.de>, Schröder, Christian <christian.schroeder@hsbi.de>

v0.0.1

Graphite

graphite structure

Creates a POSCAR for graphite in AB stacking

Celso R. C. Rego, celsorego@kit.edu

0.0.1

DB-Generator

data base yaml

Generates a DB in a .yml file format.

Celso R. C. Rego, celsorego@kit.edu

0.0.1

SEI-Model-Active-Learning

kMC machine learning

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

Mohammad Soleymanibrojeni, mohammad.soleymanibrojeni@kit.edu, Celso R. C. Rego, celsorego@kit.edu

0.0.1

Electrolyte-Screening

dft battery

Electrolyte-Screening for battery materials.

Celso R. C. Rego, celsorego@kit.edu

0.0.1

PCU-MOF

MOF dft VASP

his repository provides the WaNos used in the PCU-MOF Workflow

Mersad Mostaghimi, mersad.mostaghimi@kit.edu, Mariana Kozlowska, mariana.kozlowska@kit.edu, Celso R. C. Rego, celsorego@kit.edu

0.0.1

DFT-Turbomole

dft Turbomole

The DFT-Turbomole WaNo implements a wide range of methods available within the Turbomole code

Tobias Schlöder, tobias.schloeder@kit.edu, Celso R. C. Rego, celsorego@kit.edu

0.0.1

DFT-QE

dft QE

The DFT-QE WaNo implements a wide range of methods available within the QE code

Celso R. C. Rego, celsorego@kit.edu

0.0.5

Test-WaNo

test Simstack-tags

This WaNo shows the most used functionalities available within the SimStack workflow framework.

Celso R. C. Rego, celsorego@kit.edu

version

pyiron segregation energy example

workflow LAMMPS molecular dynamics

Evaluate segregation energies using empirical potentials and compare with DFT

Han Mai <h.mai@mpie.de>

v0.01_alpha2

pyiron FS energy example

workflow LAMMPS molecular dynamics

Find the empirical potential best suited for a FS study using FS energy as the benchmark

Han Mai <h.mai@mpie.de>

v0.0.2

pyiron VASP example

workflow VASP density functional theory

Run a VASP calculation in pyiron

Han Mai <h.mai@mpie.de>

v0.0.2

Stop

prints stop

This WaNo prints a stop message

Celso R. C. Rego, celsorego@kit.edu

0.0.3

DFT-VASP

dft VASP

The DFT-VASP WaNo implements a wide range of methods available within the VASP code

Celso R. C. Rego, celsorego@kit.edu

0.0.3

Projectile-motion

projectile motion lift air resistance

This WaNo performs a Projectiles motion simulation of a golf ball.

Celso R. C. Rego, celsorego@kit.edu

0.0.3

pyiron workflow: tensile test

workflow pyiron ontology sparql experiment tensile_test

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.