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@numfocus @conda-forge @pyiron @eisenforschung @materialdigital @janssenlab @pythonworkflow

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jan-janssen/README.md

Jan Janssen

I am a computational materials scientist working at the interface of materials science, scientific workflows, high-performance computing, machine learning, and agentic AI.

I lead the Materials Informatics Group at the Max Planck Institute for Sustainable Materials. My research focuses on turning expert computational procedures into reproducible, scalable, interoperable, and increasingly autonomous scientific workflows.

Materials science → scientific workflows → HPC → machine learning → agentic science

Research & scientific software

Current topics include automated atomistic simulation and thermodynamics, uncertainty quantification, machine-learned interatomic potentials, workflow interoperability, HPC execution, and LLM-based scientific agents.

I contribute to and lead open-source projects where testing, reproducibility, and sustainable software engineering are part of the research output.

Project Scope Publication Coverage GitHub Stars
pyiron/pysqa (2026) HPC queuing system adapter JOSS codecov GitHub Repo stars
pyiron/executorlib (2025) Scale Python functions to HPC JOSS codecov GitHub Repo stars
pythonworkflow/python-workflow-definition (2025) Workflow interoperability Digital Discovery codecov GitHub Repo stars
jan-janssen/LangSim (2025) LLM agents for atomistic simulation MLST — GitHub Repo stars
pyiron/pyiron (2029) Computational materials science environment CMS — GitHub Repo stars

Beyond materials science

I also build small automation tools for repetitive digital tasks.

Project Scope Coverage GitHub Stars
gmailsorter Automated email sorting codecov GitHub Repo stars
pyauthenticator Programmatic 2FA workflows codecov GitHub Repo stars
conda-forge-contribution Contributor Statistics GitHub Repo stars

More about the group, tutorials, and teaching material: github.com/janssenlab

Popular repositories Loading

  1. LangSim LangSim Public

    Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim

    Jupyter Notebook 90 13

  2. gmailsorter gmailsorter Public

    Similarity based email sorting for Google Mail using RandomForest classifiers

    Python 20

  3. pyauthenticator pyauthenticator Public

    TOTP authentication for Python, the command line, and automation.

    Python 12 1

  4. conda-forge-contribution conda-forge-contribution Public template

    My contributions to the conda-forge community - over 1000 packages with a total of over 600 million downloads and 500 000 downloads per day - primarily focused on materials informatics.

    HTML 11 13

  5. pymov2gif pymov2gif Public

    Convert *.mov files from Mac OS X screen recordings to *.gif files for uploading on Github.

    Jupyter Notebook 2

  6. shared-conda-environment shared-conda-environment Public template

    Install the same conda environment on all your computers.

    Python 1