Seminar by Prof. Janine George on automation and workflows in atomistic simulation

Save the date! OCAMM presents a special seminar by Prof. Janine George on automation and workflows in atomistic simulation. This invited seminar will take place at the Department of Chemistry and Materials Science, Aalto University on 11 March 2024 @ 10:00 in lecture hall A304 (Ke2) at the main building of the School of Chemical Engineering in the Otaniemi campus, Kemistintie 1, 02150 Espoo. The seminar is open to all. Please join us in Otaniemi to learn more about how high-throughput calculations of molecules and materials can be made efficient and tractable!

Title

Data-Driven Chemical Understanding with Bonding Analysis

Abstract

Bonds and local atomic environments are crucial descriptors of material properties. They have been used to create design rules and heuristics and as features in machine learning of materials properties [1]. Implementations and algorithms (e.g., ChemEnv and LobsterEnv) for identifying local atomic environments based on geometrical characteristics and quantum-chemical bonding analysis are nowadays available [2,3]. Fully automatic workflows and analysis tools have been developed to use quantum-chemical bonding analysis on a large scale [3,4]. The lecture will demonstrate how our tools, that assess local atomic environments and perform automatic bonding analysis, help to develop new machine learning models and a new intuitive understanding of materials [5,6]. Furthermore, the general trend toward automation in density functional-based materials science and some of our recent contributions will be discussed [7–10].

References

1. J. George, G. Hautier, Trends Chem. 2021, 3, 86–95.
2. D. Waroquiers, J. George, M. Horton, S. Schenk, K. A. Persson, G.-M. Rignanese, X. Gonze, G. Hautier, Acta Cryst B 2020, 76, 683–695.
3. J. George, G. Petretto, A. Naik, M. Esters, A. J. Jackson, R. Nelson, R. Dronskowski, G.-M. Rignanese, G. Hautier, ChemPlusChem 2022, 87, e202200123.
4. “LobsterPy,” can be found under https://github.com/JaGeo/LobsterPy, 2022.
5. A. A. Naik, C. Ertural, N. Dhamrait, P. Benner, J. George, Sci Data 2023, 10, 610.
6. K. Ueltzen, A. Naik, C. Ertural, P. Benner, J. George, Article in Preparation 2024.
7. J. George, Trends Chem. 2021, 3, 697–699.
8. A. Ganose, et al., “atomate2,” can be found under https://github.com/materialsproject/atomate2, 2023.
9. A. S. Rosen, M. Gallant, J. George, J. Riebesell, H. Sahasrabuddhe, J.-X. Shen, M. Wen, M. L. Evans, G. Petretto, D. Waroquiers, G.-M. Rignanese, K. A. Persson, A. Jain, A. M. Ganose, Journal of Open Source Software 2024, 9, 5995.
10. I. Batatia, P. Benner, Y. Chiang, A. M. Elena, D. P. Kovács, J. Riebesell, X. R. Advincula, M. Asta, W. J. Baldwin, N. Bernstein, A. Bhowmik, S. M. Blau, V. Cărare, J. P. Darby, S. De, F. Della Pia, V. L. Deringer, R. Elijošius, Z. El-Machachi, E. Fako, A. C. Ferrari, A. Genreith-Schriever, J. George, R. E. A. Goodall, C. P. Grey, S. Han, W. Handley, H. H. Heenen, K. Hermansson, C. Holm, J. Jaafar, S. Hofmann, K. S. Jakob, H. Jung, V. Kapil, A. D. Kaplan, N. Karimitari, N. Kroupa, J. Kullgren, M. C. Kuner, D. Kuryla, G. Liepuoniute, J. T. Margraf, I.-B. Magdău, A. Michaelides, J. H. Moore, A. A. Naik, S. P. Niblett, S. W. Norwood, N. O’Neill, C. Ortner, K. A. Persson, K. Reuter, A. S. Rosen, L. L. Schaaf, C. Schran, E. Sivonxay, T. K. Stenczel, V. Svahn, C. Sutton, C. van der Oord, E. Varga-Umbrich, T. Vegge, M. Vondrák, Y. Wang, W. C. Witt, F. Zills, G. Csányi, 2023, DOI 10.48550/arXiv.2401.00096.

About the speaker

Janine George received her Bachelor of Science in Chemistry and Master of Science (summa cum laude) also in Chemistry, both from RWTH Aachen University, in 2011 and 2013, respectively. She then obtained a Doctorate (Dr. rer. nat, summa cum laude) in Computational Solid-State Chemistry under the supervision of Prof. Richard Dronskowski, RWTH Aachen University in 2017. During 2018-2021 she held a Post-Doc position in the groups of Prof. Geoffroy Hautier at the Université catholique de Louvain (now at Darthmouth College) and Prof. Gian-Marco Rignanese also at the Université catholique de Louvain. Since 2021 she is Junior Group Leader of the Group “Computational Materials Design” at the Federal Institute for Materials Research and Testing (Department Materials Chemistry) in Berlin and, since 2023, she holds a joint appointment as Professor for Materials Informatics between the latter and the FSU Jena (Institute of Condensed Matter Theory and Optics).