From electrons to phase diagrams (8-10 June 2022)


Phase diagrams are of ubiquitous importance for materials design. Current materials design workflows in industry and academia employ CALPHAD-computed phase diagrams that to a large extent rely on assessed experimental data.

Today the computation of large numbers of DFT data are becoming a routine task, due to efficient DFT codes, efficient workflow management and powerful high-performance computing. Together with progress in interatomic potentials, in particular the development of machine learning potentials as well as efficient implementations and parameterization codes, this means that interatomic potentials with near-DFT accuracy are now available. When combined with efficient sampling for the computation of free energies, it is therefore possible to estimate phase diagrams directly from DFT data and to supplement and assess experimental input.

At the three-day workshop we will provide tutorials and hands-on classes 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. On day 2 we will discuss the parameterization and validation of interatomic potentials from DFT reference data. Day 3 will then introduce the methods and tools for the computation of thermodynamic properties and phase diagrams.

Onsite and online

The workshop will be run in hybrid mode, onsite and online participation is possible.

Conference Schedule

9:00 am CET


9:15 am - 10:30 CET

Tutorial: Density functional theory for computing properties of materials

Jörg Neugebauer (MPIE Düsseldorf)

10:30 am - 11:00 CET

Coffee break

11:00 am - 12:30 CET

Tutorial: Workflow management with pyiron

Marvin Poul (MPIE Düsseldorf)

12:30 - 1:30 pm CET


1:30 pm - 4:30 CET

Hands-on: Setting up workflows and computing materials properties with pyiron

Marvin Poul (MPIE Düsseldorf)

~3:00 pm CET

Coffee break

9:00 am - 10:15 CET

Tutorial: Atomic interactions - from classical to machine learning potentials

Ralf Drautz (RUB Bochum)

10:15 am - 10:45 CET

Coffee break

10:45 am - 11:15 CET

Tutorial: Atomicrex for EAM potentials

Niklas Leimeroth (TU Darmstadt)

11:15 am - 11:45 CET

Tutorial: Runner for HDNNP potentials

Alexander Knoll (Georg-August-Universität Göttingen), Moritz Schäfer (Georg-August-Universität Göttingen)

11:45 am - 12:15 CET

Tutorial: Pacemaker for ACE potentials

Yury Lysogorskiy (RUB Bochum)

12:15 - 1:30 pm CET


1:30 pm - 3:30 CET

Hands-on: Fitting three classes of interatomic potentials and their parameterization

Niklas Leimeroth (TU Darmstadt), Alexander Knoll (Georg-August-Universität Göttingen), Moritz Schäfer (Georg-August-Universität Göttingen), Yury Lysogorskiy (RUB Bochum)

~3:00 pm CET

Coffee break

3:30 pm - 4:30 CET

Hands-on: Validation of interatomic potentials

Minaam Qamar (RUB Bochum)

4:30 pm - 6:30 CET

Discussions/ free time

6:30 pm CET

Conference Dinner

9:00 am - 10:15 CET

Tutorial: Statistical mechanics applied to phase diagrams

Mike Finnis (Imperial College London)

10:15 am - 10:45 CET

Coffee break

10:45 am - 12:15 CET

Tutorial: Computing thermodynamic properties and phase diagrams

Sarath Menon (MPIE Düsseldorf)

12:15 - 1:20 pm CET


1:20 pm - 4:30 CET

Hands-on: Thermodynamic properties and phase diagrams from interatomic potentials

Sarath Menon (MPIE Düsseldorf), Omkar Hegde (MPIE Düsseldorf)

~3:00 pm CET

Coffee break

4:30 pm - 5:00 CET


Jörg Neugebauer (MPIE Düsseldorf)


The workshop will take place in building GD (room HGD 20) of Ruhr-University Bochum, for directions: Location


Registration is closed!