Publications of Simon Wengert
All genres
Journal Article (5)
1.
Journal Article
S. Wengert, and : matscipy: materials science at the atomic scale with Python. The Journal of Open Source Software (JOSS) 9 (93), 5668 (2024).
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Journal Article
S. Wengert, , H. Heenen, K. Reuter, and : wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows. The Journal of Chemical Physics 159 (12), 124801 (2023).
, 3.
Journal Article
Wengert, S., , K. Reuter and J. Margraf: A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation 18 (7), 4586–4593 (2022).
4.
Journal Article
Staacke, C., S. Wengert, C. Kunkel, , K. Reuter and J. Margraf: Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology 3 (1), 015032 (2022).
5.
Journal Article
S. Wengert, , , K. Reuter, and C. Scheurer: Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte. Advanced Energy Materials 11 (26), 2100707 (2021).
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6.
Book Chapter
Wengert, S., C. Kunkel, J. Margraf and K. Reuter: Accelerating molecular materials discovery with machine-learning. In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 40–41 (2021).
Thesis - PhD (1)
7.
Thesis - PhD
Wengert, S.: Kernel-based machine learning for molecular crystal structure prediction. Technische Universität München