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. 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 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 300 million downloads 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)