MSE Workflow Demonstrator

Collaborative Determination of Elastic Modulus in Aluminium through Simulation and different Nanoindentation Analysis

This MSE Workflow Demonstrator illustrates how nanoindentation analyses and simulations can be combined in a digital workflow to compare the elastic modulus of Al AW1050W under varying normal forces. It builds on results from three research groups: contact area measurement, the Oliver-Pharr method, and DFT simulations.

MSE Workflow Demonstrator

From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows

This MSE Workflow Demonstrator shows how pyiron integrates interatomic potentials with automated free-energy calculations using calphy, enabling the computation of phase diagrams from atomistic simulations in a reproducible workflow.

MSE Workflow Demonstrator

High-throughput grain boundary studies with pyiron workflow

This demonstrator uses pyiron to automate high-throughput atomistic studies of grain boundary segregation in alloys. By leveraging LAMMPS, it generates large datasets efficiently, offering insights into how solutes affect cohesion, key for alloy engineering and design.

MSE Workflow Demonstrator

Knowledge-based workflows of mechanical behavior with atomistic simulations

This demonstrator provides modular workflows for mechanical and thermodynamic properties with bcc Fe as an example, with semantic metadata via CMSO/ASMO. Users can run LAMMPS simulations with an EAM potential and inspect workflow dictionaries in an interactive, installation-free environment.

IUC Workflow Demonstrator

Streamlining data upload to openBIS with automatic metadata extraction.

This IUC Workflow Demonstrator shows how research data can be integrated into the openBIS RDM system. This transfer is performed in a user friendly way annotating the openBIS entry with the metadata form the files automatically.

IUC Workflow Demonstrator

Building knowledge graphs from simulation data of crystallographic defects

This IUC workflow showcases how to integrate ontologies and metadata schemas into computational workflows using atomRDF, to enable FAIR annotation and integration of crystal defects data from simulations into interoperable knowledge graphs.

IUC Workflow Demonstrator

Development and application framework for distribution of reference datasets

The IUC Workflow Demonstrator allows users to validate a dataset against a predefined reference metadata schema and SHACL shapes. It is based on a general framework for creating, providing, identifying, and using reference datasets as best-practice example.

IUC Workflow Demonstrator

Infrastructure interfaces with condensed matter physics

NFDI-MatWerk and FAIRmat collaborate on conda-based deployment and pyiron-supported workflow configuration. These workflows use HDF5 with NeXus annotations to ensure semantic interoperability and accessible, contextualized atom-probe data in research data management systems such as NOMAD.

IUC Workflow Demonstrator

Simulation Workflow for Microstructure Evolution During Cold-Rolling

IUC07 delivers a code-agnostic, end-to-end workflow for microstructure evolution during cold-rolling. It generates time-resolved microstructure snapshots in form of FAIR digital objects, enables interoperable data exchange between different tools, and produces reusable, traceable results.

IUC Workflow Demonstrator

Microstructure Property Forecasting using Machine Learning

Interactively explore machine learned property forecasting for 2D thermal homogenization problems: Upload and manipulate your own images and get instant predictions, which are compared to rapid simulations for validation.