Day 1: DFT database and workflow management with pyiron

Tutorial I

Density functional theory for computing properties of materials (background and intro to DFT, key parameters and popular codes, basic properties and computation principles: formation energies, defect energies, elastic moduli, phonons)

Tutorial II

Workflow management with pyiron (motivation, intro to workflows and pyiron, computation of the properties that were introduced in the first tutorial with pyiron)


Setting up workflows and computing materials properties with pyiron

Day 2: Creating and validating EAM, NN and ACE potentials

Tutorial III

Atomic interactions - from classical to machine learning potentials (background and motivation, short history of interatomic potentials), creating and validating interatomic potentials (application range, validation tests, active learning)

Tutorial IV

Three classes of interatomic potentials and their parameterization (EAM - atomicrex, NNP-runner and ACE-pacemaker)


Creating and validating EAM (atomicrex), NNP (runner) and ACE (pacemaker)

Day 3: Thermodynamic properties and phase diagrams

Tutorial V

Statistical mechanics applied to phase diagrams (basic thermodynamics for phase diagrams, statistical mechanics for free energy computation, thermodynamic integration, reversible scaling, nested sampling, examples for computed phase diagrams)

Tutorial VI

Computing thermodynamic properties and phase diagrams (motivation, free energies, calphy scope and workflow, examples of computed phase diagrams)


Thermodynamic properties and phase diagrams from interatomic potentials