pyiron is the integrated development environment for computational materials science. It connects among other things:

  • Atomic structure objects – compatible to the Atomic Simulation Environment (ASE).
  • Atomistic simulation codes – like LAMMPS and VASP.
  • Feedback Loops – to construct dynamic simulation life cycles.
  • Hierarchical data management – interfacing with storage resources like SQL and HDF5.
  • Integrated visualization – based on the NGLview.
  • Interactive simulation protocols - based on Jupyter notebooks.
  • Object oriented job management – for scaling simulation protocols.
Screenshot of pyiron running inside jupyterlab.

pyiron was initially developed in the Computational Materials Design department of Joerg Neugebauer at the Max Planck Insitut für Eisenforschung (Max Planck Insitute for iron research) as a framework for ab initio thermo dynamics. In collaboration with the Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) the framework was recently extended for high throughput applications resulting in the opensource release of the pyiron.


pyiron 1.0 – Disclaimer: With the first open source release the pyiron objects are introduced as an abstract class of building blocks for simulation life cycles. While this release is fully scalable in terms of computing resources, we are currently working on finalizing the high throughput extension as well as a set of specialized pyiron plugins for Computational Phase Studies, Electrochemistry and Corrosion.

Test pyiron

We provide various levels of environments to test pyiron:

Join the development

We are interested to get in contact with you, if you:

  • Develop your own simulation code or methods on the atomistic scale.
  • Conduct high through put studies in the field of computational material science.
  • Are a student who wants to learn more about method development and Big Data in material science.


  • Tomorrow: The pyiron paper is submitted
  • 05.04.2018: test pyiron on (beta)
  • 27.03.2018: pyiron is available on install pyiron using: conda install -c pyiron -c conda-forge pyiron
  • 27.02.2018: pyiron is available on install pyiron using: pip install pyiron
  • 05.12.2017: The pyiron website goes online.