The materials science IDE

Open-source protocols and data management for high-powered research

conda install -c conda-forge pyiron

Nimble data management

Using intelligent output parsing, HDF5 i/o, and integrated SQL databases, pyiron stores and navigates your bulky research data as if it were much lighter.

pyiron can also import your experimental data and legacy calculations, and leverage machine learning methods to extract every last drop of scientific insight from your research.


Powerful simulation protocols

pyiron comes with several built-in simulation workflows used in published research.

And thanks to its modular infrastructure and tight integration with Jupyter, you'll have no trouble building and sharing your own homemade protocols as interactive Python notebooks.


Out-of-the-box compatibility with your favorite tools

pyiron bundles a number of popular free-to-use software packages, and plays nicely with those that are less free.

Use pyiron's smart job management to launch and analyze jobs of all sizes, from interactive, single core calculations to bulky HPC queue requests.


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