Psi-k: Workshop "WORKFLOWS FOR ATOMISTIC SIMULATION" (10-12 March 2021, online)

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Workshop "WORKFLOWS FOR ATOMISTIC SIMULATION" (10-12 March 2021, online)




It is increasingly common that atomistic simulations such as molecular dynamics or structural relaxation are used as engines that drive more complex simulation tasks, for example, the computation of phase diagrams or the search for novel materials with specific properties, etc.

The workflow along the simulation chain then becomes an integral part of research and for transparent and reproducible results or for transferring to other materials systems it is essential that the workflow along the simulation chain is well documented.

At this workshop leading international researchers will give an introduction to simulations and workflows that they use in their research. In the afternoons hands-on tutorials using pyiron will enable the participants to set up their own simulation tasks and workflows.


Participation is free of charge, limited to a maximum of 80 participants. For a registration please send an email to: [email protected] with a following information:

  • Your name
  • Contact details (affiliation, city and country)
  • Do you want to participate in the hands-on tutorials or not
  • Few lines on your background and motivation for attending the workshop


Everybody who was registered for the cancelled workshop last year, please register again. We will then inform you regarding acceptance at the workshop as soon as possible.

Dates and place

10 March-12 March 2020 (online)


Please visit for more details