The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials

2 code implementations • 13 May 2022 • Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N. C. Simm, Ralf Drautz, Christoph Ortner, Boris Kozinsky, Gábor Csányi

The rapid progress of machine learning interatomic potentials over the past couple of years produced a number of new architectures.

Atomic Cluster Expansion: Completeness, Efficiency and Stability

3 code implementations • 8 Nov 2019 • Markus Bachmayr, Gabor Csanyi, Ralf Drautz, Genevieve Dusson, Simon Etter, Cas van der Oord, Christoph Ortner

The Atomic Cluster Expansion (Drautz, Phys.

Numerical Analysis Numerical Analysis

Mastering processing-microstructure complexity through the prediction of thin film structure zone diagrams by generative machine learning models

2 code implementations • 21 Oct 2019 • Lars Banko, Yury Lysogorskiy, Dario Grochla, Dennis Naujoks, Ralf Drautz, Alfred Ludwig

We demonstrate that generative models provide a so far unseen level of quality of generated structure zone diagrams comprising chemical and processing complexity for the optimization of chemical composition and processing parameters to achieve a desired microstructure.

Applied Physics Materials Science Computational Physics