At this three-day workshop, we will provide tutorials and hands-on sessions that cover the complete chain from high-throughput electronic structure calculations to the computation of phase diagrams. Day 1 will focus on automated workflows for the generation of DFT data based on the pyiron IDE. On day 2 we will present how to parameterize and validate different classes of interatomic potentials from DFT reference data using dedicated software packages (Atomicrex, Pacemaker, RuNNer). Day 3 will then introduce methods and tools for the computation of thermodynamic properties and phase diagrams as implemeted in the package Calphy.
Onsite and online: the workshop will be run in hybrid mode, onsite and online participation is possible.
