Available Simulation Models
Microstructure Thermal Conductivity
Simulate and visualize heat flux and temperature distribution across custom microstructures. Adjust thermal conductivity and direction angle to see their effects on heat transfer.
Launch SimulatorAl-Li Phase Diagram (EAM)
Compute the Al-Li binary phase diagram from pre-computed pyiron jobs using an EAM interatomic potential. Free energies are evaluated across 700-900 K and combined via the calphy common-tangent construction. Adapted from the pyiron potential_publication workflows.
Launch DemonstratorGrain Boundary Segregation (pyiron)
Explore aluminium segregation to a bcc Fe grain boundary with live LAMMPS calculations orchestrated by pyiron_workflow. Vary the applied strain range and see how the solution and segregation energies across the boundary sites respond, using an Al-Fe EAM interatomic potential. Adapted from the pyiron_workflow_atomistics HTSegregation workflow.
Launch DemonstratorNanoindentation Phase Classification (Explainable ML)
Pick a nanoindentation measurement from a held-out test set and see a pre-trained Random Forest's predicted microstructural phase, explained live with a SHAP waterfall plot. Uses the pre-trained model and SHAP explainer from the source study directly - no retraining. Adapted from the "Explainable machine learning and feature engineering applied to nanoindentation data" study and its High-Speed Steel S390 Microclean nanoindentation dataset.
Launch DemonstratorTest 2
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