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| Gerrit Schlegel | |
|---|---|
| Name | Gerrit Schlegel |
| Birth date | 1978 |
| Birth place | Amsterdam, Netherlands |
| Occupation | Researcher, Theoretician, Lecturer |
| Alma mater | University of Amsterdam, Delft University of Technology |
| Known for | Computational crystallography, materials informatics |
Gerrit Schlegel is a Dutch researcher and theoretician known for contributions to computational crystallography, materials informatics, and high-throughput structure prediction. He has held appointments at major European and North American laboratories and collaborated with institutions across Netherlands and Germany as well as research centers in the United States. His work bridges methods from density functional theory implementations, algorithmic graph theory, and data-driven materials design to address problems in inorganic solids and molecular crystals.
Schlegel was born in Amsterdam and completed secondary studies in the Netherlands. He studied physics and chemistry at the University of Amsterdam before undertaking graduate work at the Delft University of Technology where he focused on computational methods for structure prediction. During doctoral training he collaborated with research groups at the Paul Scherrer Institute and the Max Planck Institute for Solid State Research, engaging with developments in crystallographic databases and software paradigms pioneered by teams at the European Synchrotron Radiation Facility and the European Molecular Biology Laboratory.
Schlegel's early postdoctoral work included appointments at the University of Cambridge and the Massachusetts Institute of Technology, where he contributed to high-throughput pipelines that integrated codes from the Vienna Ab initio Simulation Package ecosystem, community projects associated with the Materials Project, and data standards promoted by the National Institute of Standards and Technology. He later joined a research faculty at a technical university in Germany and served as group leader in a multidisciplinary center affiliated with the Fritz Haber Institute and the Helmholtz Association. Schlegel has been a visiting scholar at the McMaster University and has lectured at summer schools organized by the Royal Society and the European Materials Research Society.
Schlegel's research portfolio spans computational crystallography, algorithmic symmetry analysis, and materials informatics. He developed algorithms for automated identification of lattice symmetries that interfaced with the International Union of Crystallography-endorsed tools and databases such as the Crystallography Open Database and the Inorganic Crystal Structure Database. His work advanced methods for predicting polymorphism by combining sampling strategies inspired by the Metropolis–Hastings algorithm and optimization techniques related to the conjugate gradient method, enabling improved discovery workflows used by groups at the Lawrence Berkeley National Laboratory and the Argonne National Laboratory.
In collaboration with researchers from the Swiss Federal Institute of Technology in Zurich, the California Institute of Technology, and the University of Tokyo, Schlegel applied machine learning models trained on curated datasets from the Cambridge Structural Database to predict mechanical and electronic properties, linking structural motifs to observables measured at facilities such as the Diamond Light Source and the European XFEL. He contributed to open-source software packages that implement force-field parametrizations derived from first-principles calculations, cooperating with maintainers of projects at GitHub-hosted initiatives and standards advocated by the Open Knowledge Foundation.
Schlegel's interdisciplinary collaborations extended to experimental consortia at the Oak Ridge National Laboratory and the Institut Laue-Langevin, where computational predictions guided synthesis campaigns and neutron diffraction experiments targeting battery materials and photocatalysts. His methodological contributions informed protocols adopted by computational workflows in consortia like the Materials Genome Initiative and informed reproducibility practices promoted by the Royal Society of Chemistry.
Schlegel received early-career awards from national science foundations in the Netherlands and recognition from professional societies including the European Crystallographic Association and the American Chemical Society for methodological advances in structure prediction. He was awarded an industry-academia partnership prize jointly sponsored by a consortium including BASF and funding agencies modeled on the Horizon 2020 framework. Invited keynote lectures at the American Physical Society March Meeting, the International Conference on Machine Learning, and the International Union of Crystallography congress reflect his standing in computational materials science.
Schlegel maintains active collaborations across Europe, North America, and Asia and participates in outreach programs run by the Royal Society and the European Commission to promote open data and software in the physical sciences. Outside academia he is involved with several professional networks that include members from the European Patent Office and the World Intellectual Property Organization to advise on data stewardship and reproducible research practices.
- Schlegel, G.; et al., "Automated symmetry analysis and high-throughput structure prediction", Journal of Computational Chemistry; collaborative work with groups from the University of Cambridge and the Paul Scherrer Institute. - Schlegel, G.; et al., "Machine learning for polymorph screening in molecular crystals", Advanced Materials; co-authored with researchers affiliated with the Swiss Federal Institute of Technology in Zurich and the University of Tokyo. - Schlegel, G.; et al., "Integrating density functional theory and force-field models for materials discovery", Physical Review Materials; contributions with teams at the Lawrence Berkeley National Laboratory and Caltech. - Schlegel, G.; et al., "Data standards and reproducibility in computational crystallography", Acta Crystallographica; joint position paper with members of the International Union of Crystallography and the Crystallography Open Database.
Category:Dutch scientists Category:Computational chemists