A three-day workshop titled ‘From Electrons to Phase Diagrams Workshop 2022’ was held at Ruhr-University Bochum. The workshop focused on hands-on classes and tutorials covering the complete process from high-throughput electronic structure calculations to the computation of phase diagrams using pyiron. Day one provided an in-depth look at automated workflows for DFT data generation. Day two dove into the parameterization and validation of interatomic potentials using DFT reference data. Finally, on day three, the methods and tools for computing thermodynamic properties and phase diagrams were introduced.
The complete course material, including lecture videos are available here.