Workshop on Software Tools from Atomistics to Phase Diagrams - November 10 and 11, 2020 by Zoom This workshop will give a detailed introduction to computational thermodynamic software based on atomistic simulations – pyiron – and the CALPHAD method – pycalphad and ESPEI. It will feature hands-on demonstrations and practical exercises that will enable attendees to perform atomistic calculations, develop CALPHAD databases with quantified uncertainty, and to propagate uncertainty to any thermodynamic calculation.

The workshop on “Software Tools from Atomistics to Phase Diagrams” was a great success with over 100 participants joining via zoom.


If you want to follow up on the pyiron tutorial, we compiled a virtual course combining video tutorials and interactive jupyter notebook exercises. The workshop material is available on