Person

Marcel Langer

Member since 10/2017
Email: langer@fhi.mpg.de

RESEARCH TOPICS

• Crystal Structure Prediction
• Materials Property Prediction

METHODS

• Kernel-based Machine Learning
• Active Learning
• Density Functional Theory

2023

Articles

1. M. F. Langer, F. Knoop. C. Carbogno, M. Scheffler, and M. Rupp, 
   Heat flux for semi-local machine-learning potentials.
   Phys. Rev. B (Letter) 108, L100302 (2023); https://doi.org/10.1103/PhysRevB.108.L100302
   Download: pdf

2. M. F. Langer, J. T. Frank, F. Knoop,
   Stress and heat flux via automatic differentiation.
   J. Chem. Phys. 159, 174105 (2023); https://doi.org/10.1063/5.0155760 
   Download: pdf

2022

Articles

1. M. F. Langer, A. Goeßmann, and M. Rupp,
   Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning.
   npj Computational Materials 8, 41 (2022); https://doi.org/10.1038/s41524-022-00721-x
   Download: pdf

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