The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universit├Ąt zu Berlin


Dr. Thomas Purcell


Member since 08/2018
Phone: +49 30 8413 4853
Room: T 1.10
Email: purcell@fhi.mpg.de


RESEARCH GROUP: Artificial Intelligence-Assisted Discovery of Thermoelectric Materials 

Thermoelectric materials prediction 


  • Density Functional Theory
  • Ab initio molecular dynamics
  • Compressed sensingmachine learning



  1. J. Dean, M. Scheffler, T. A. R. Purcell, S. V. Barabash, R. Bhowmik, T. Bazhirov,
    Interpretable Machine Learning for Materials Design.
    Preprint Download: arXiv
  2. L. Foppa, T. A. R. Purcell, S. V. Levchenko, M. Scheffler, and L. M. Ghiringhelli,
    Hierarchical symbolic regression for identifying key physical parameters correlated with bulk properties of perovskites .
    Physical Review Letters 129, 55301 (2022); https://doi.org/10.1103/PhysRevLett.129.055301
    Download: pdf
  3. F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno,
    Anharmonicity in Thermal Insulators – An Analysis from First Principles.
    Preprint Download: arXiv
  4. T. Purcell, M. Scheffler, C. Carbogno, and L.M. Ghiringhelli,
    SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparsifying Operator Approach.
    Journal of Open Source Software 7 (71), 3960 (2022); https://doi.org/10.21105/joss.03960
    Download: pdf
  5. T. Purcell, M. Scheffler, L. M. Ghiringhelli, C. Carbogno,
    Accelerating Materials-Space Exploration by Mapping Materials Properties via Artificial Intelligence: The Case of the Lattice Thermal Conductivity.
    Preprint Download: arXiv



  1. C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G.-M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, and X. Yang,
    OPTIMADE: an API for exchanging materials data.
    Scientific Data 8, 217 (2021); https://doi.org/10.1038/s41597-021-00974-z
    Download: pdf
  2. T. Esat, M. Knol, P. Leinen, M.F.B. Green, M. Esders, N. Friedrich, M. Maiworm, N. Ferri, P. Chmielniak, S. Sarwar, T. Deilmann, P. Krüger, H.H. Arefi, D. Corken, J. Gardner, K.T. Schütt, J. Rawson, P. Kögerler, M. Rohlfing, R. Findeisen, A. Tkatchenko, K.-R. Müller, R.J. Maurer, C. Wagner, R. Temirov and F.S. Tautz,
    A standing molecule as a coherent single-electron field emitter.
    In: 34th International Vacuum Nanoelectronics Conference (IVNC). (Eds.): S. Purcell and J.-P. Mazellier. IEEE, , 52–53 (2021). ISBN 978-1-6654-2589-6; https://doi.org/10.1109/IVNC52431.2021.9600722
    Download: pdf



  1. F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno,
    Anharmonicity Measure for Materials. Phys. Rev. Materials 4, 083809 (2020); https://doi.org/10.1103/PhysRevMaterials.4.083809
    Reprint download: pdf, Arxiv
  2. F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno,
    FHI-vibes: Ab Initio Vibrational Simulations. J. Open Source Softw. 52, 2601 (2020); https://doi.org/10.21105/joss.02671
    Reprint download: pdf



  1. M.-O. Lenz, T.A.R. Purcell, D. Hicks, S. Curtarolo, M. Scheffler, C. Carbogno,
    Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019); https://doi.org/10.1038/s41524-019-0254-4
    Reprint download: pdf

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