Jan Janssen

MPIE / pyiron

About Me

I am the groupleader for Materials Informatics in the Computational Materials Design department at the Max-Planck Institut for Sustainable Materials. Before this, I was a Director's Postdoctoral Fellow in the theoretical division of the Los Alamos National Lab (T-1) working on the development of autonomous simulation protocols for atomistic simulation on the Exascale as part of the Exascale Computing Project (ECP). These works are the continuation of my PhD work also at the Max-Planck Institut für Eisenforschung in the Computational Materials Design department on ab initio thermodynamics. Besides my research work I am the lead developer of pyiron - an integrated development environment (IDE) for computational materials science, a maintainer of over 900 open-source software packages for the conda-forge community with a total of over 250 million downloads and a regular contributor to open-source projects on GitHub.

Publications

  • 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, (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 (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