MM 31: Data-driven Materials Science: Big Data and Worksflows
Donnerstag, 20. März 2025, 15:00–18:00, H10
Materials Properties and more
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15:00 |
MM 31.1 |
Thermodynamic stability of the materials in the Materials Cloud three-dimensional crystals database (MC3D) — •Timo Reents, Marnik Bercx, and Giovanni Pizzi
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15:15 |
MM 31.2 |
high-throughput computation and machine learning modeling of magnetic moments and Mössbauer spectroscopy for Fe-based intermetallics — •Bo Zhao, Xiankang Tang, and Hongbin Zhang
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15:30 |
MM 31.3 |
Advanced Machine Learning of 17O NMR in Non-Magnetic Oxides: High-Throughput Calculation, Prototype Compound Analysis, and Transfer Learning — •Zhiyuan Li, Bo Zhao, Hongbin Zhang, and Yixuan Zhang
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15:45 |
MM 31.4 |
Advancing chemical shielding predictions in organic solids — •Matthias Kellner and Michele Ceriotti
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16:00 |
MM 31.5 |
Accelerating Materials Exploration with Active Machine Learning: Integrating SISSO with FHI-aims — Yi Yao, Lucas Foppa, Akhil Sugathan Nair, Andrei Sobolev, •Konstantin Lion, Sebastian Kokott, and Matthias Scheffler
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16:15 |
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15 min. break
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16:30 |
MM 31.6 |
Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Stable Oxides for Catalytic Applications — Akhil S. Nair, Lucas Foppa, and •Matthias Scheffler
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16:45 |
MM 31.7 |
Enhancing FAIR Data Management with Automated Visualization of Calculations — •N. Daelman, E. Boydas, B. Mohr, J.M. Pizarro, T. Bereau, C. Draxl, L.M. Ghiringhelli, M. Girard, D. Usvyat, R. Valenti, S. Botti, and J.F. Rudzinski
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17:00 |
MM 31.8 |
NOMAD CAMELS: An Open-Source Solution for Creating FAIR Data from Experiments — •Alexander Fuchs, Johannes Lehmeyer, Michael Krieger, and Heiko Weber
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17:15 |
MM 31.9 |
Databases of Fermi surfaces and de Haas-van Alphen oscillation frequencies from first principles simulations — •Nataliya Paulish, Junfeng Qiao, and Giovanni Pizzi
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17:30 |
MM 31.10 |
A systematic benchmark of G0W0 calculations — •Marc Thieme, Max Großmann, Malte Grunert, and Erich Runge
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17:45 |
MM 31.11 |
Machine Learning-Assisted Design of Magnetic Materials: Predicting Properties for not purely ternary Nd2Fe14B — •Manuel Enns, Daniel Urban, Wolfgang Körner, and Christian Elsässer
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