Jan Janssen

MPI-SusMat / pyiron

About Me

I am the group leader for Materials Informatics in the Computational Materials Design department at the Max-Planck Institute for Sustainable Materials. Previously, I was a Director's Postdoctoral Fellow in the theoretical division of Los Alamos National Laboratory (T-1) working on the development of autonomous simulation protocols as part of the Exascale Computing Project (ECP). Besides my research work I am the lead developer of the pyiron workflow framework, a maintainer of open-source materials informatics software packages for the conda-forge community and a regular contributor to open-source projects on GitHub.

Publications

  • Executorlib – Up-scaling Python workflows for hierarchical heterogenous high-performance computing
  • J. Janssen, M.G. Taylor, P. Yang, J. Neugebauer and D. Perez
    J. Open Source Softw., 10, 108 (2025)

  • Hierarchical Gaussian process-based Bayesian optimization for materials discovery in high entropy alloy spaces
  • Sk Md A.A. Alvi, J. Janssen, D. Khatamsaz, D. Perez, D. Allaire and R. Arróyave
    Acta Materialia, 289 (2025)

  • Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations
  • J. Janssen, E. Makarov, T. Hickel, A.V. Shapeev and J. Neugebauer
    npj Comput. Mater., 10, 263 (2024)

  • On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity
  • T.J. Summers, M.G. Taylor, L.J. Augustine, J. Janssen, D. Perez, E.R. Batista and P. Yang
    JACS Au, 5, 2 (2024)

  • From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows
  • S. Menon, Y. Lysogorskiy, A.L.M. Knoll, N. Leimeroth, M. Poul, M. Qamar, J. Janssen, M. Mrovec, J. Rohrer, K. Albe, J. Behler, R. Drautz and J. Neugebauer
    npj Comput. Mater., 10, 261 (2024)

  • Linear graphlet models for accurate and interpretable cheminformatics
  • M. Tynes, M.G. Taylor, J. Janssen, D.J. Burrill, D. Perez, P. Yang and N. Lubbers
    Digital Discovery, 10 (2024)

  • Architector for high-throughput cross-periodic table 3D complex building
  • M.G. Taylor, D.J. Burrill, J. Janssen, E.R. Batista, D. Perez and P. Yang
    Nature Communications, 14 (2023)

  • FitSNAP: Atomistic machine learning with LAMMPS
  • A. Rohskopf, C. Sievers, N. Lubbers, M.a. Cusentino, J. Goff, J. Janssen, M. McCarthy, D. Montes Oca de Zapiain, S. Nikolov, K. Sargsyan, D. Sema, E. Sikorski, L. Williams, A.p. Thompson, and M.a. Wood
    J. Open Source Softw., 8, 84 (2023)

  • A fully automated approach to calculate the melting temperature of elemental crystals
  • L.F. Zhu, J. Janssen, S. Ishibashi, F. Körmann, B. Grabowski and J. Neugebauer
    Comp. Mat. Sci. 187 (2021)

  • Anharmonic free energy of lattice vibrations in fcc crystals from a mean field bond
  • T.D. Swinburne, J. Janssen, M. Todorova, G. Simpson, P. Plechac, M. Luskin, and J. Neugebauer
    Phys. Rev. B 102 (2020)

  • pyiron: an integrated development environment for computational materials science
  • J. Janssen, S. Surendralal, Y. Lysogorskiy, M. Todorova, T. Hickel, R. Drautz, and J. Neugebauer
    Comp. Mat. Sci. 161 (2019)

  • Transferability of interatomic potentials for molybdenum and silicon
  • Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, J. Neugebauer, and R. Drautz
    Model. Simul. Mater. Sci. Eng. 27, 2 (2019)

  • Influence of C concentration on elastic moduli of α′-Fe(1−x)Cx alloys
  • J. Janssen, N. Gunkelmann, and H. M. Urbassek
    Phil. Mag. 96, 1448-1462 (2016)

    Contact

     jan.janssen at outlook dot com