Ralf Drautz

1. The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
   2022/05/13 by Ilyes Batatia, Simon Batzner, Batatia, Ilyes +15 · 78 citations
   Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #X-ray Diffraction in Crystallography
2. Approximation of Atomic Interactions with Spherical Harmonics
   2019/11/08 by Geneviève Dusson, Dusson, Genevieve, Markus Bachmayr +12 · 24 citations
   Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Electron and X-Ray Spectroscopy Techniques #FOS: Mathematics #Machine Learning in Materials Science #Numerical Analysis (math.NA) #X-ray Diffraction in Crystallography
3. Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing
   2023/11/27 by Anton Bochkarev, Bochkarev, Anton, Yury Lysogorskiy +3 · 40 citations
   Chemical Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
4. Active learning strategies for atomic cluster expansion models
   2022/12/16 by Yury Lysogorskiy, Lysogorskiy, Yury, Anton Bochkarev +5 · 11 citations
   Chemistry · Materials Science · #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Inorganic Chemistry and Materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
5. Atomic cluster expansion for quantum-accurate large-scale simulations of carbon
   2022/10/17 by Minaam Qamar, Qamar, Minaam, Matous Mrovec +7 · 7 citations
   Earth and Planetary Sciences · Materials Science · #Diamond and Carbon-based Materials Research #FOS: Physical sciences #High-pressure geophysics and materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
6. Non-collinear Magnetic Atomic Cluster Expansion for Iron
   2023/05/24 by Matteo Rinaldi, Rinaldi, Matteo, Matous Mrovec +7 · 6 citations
   Energy · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Iron oxide chemistry and applications #Machine Learning in Materials Science #Magnetic properties of thin films #Materials Science (cond-mat.mtrl-sci)
7. Charge-constrained Atomic Cluster Expansion
   2024/11/06 by Matteo Rinaldi, Anton Bochkarev, Rinaldi, Matteo +5 · 1 voice · 5 citations
   Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Nanocluster Synthesis and Applications #Quantum Dots Synthesis And Properties #cond-mat.mtrl-sci
8. Kinetic Monte Carlo simulations of vacancy diffusion in non-dilute Ni-X (X=Re,W,Ta) alloys
   2018/12/12 by Maximilian Grabowski, Grabowski, Maximilian, Jutta Rogal +3 · 1 citation
   Engineering · #High Temperature Alloys and Creep #Advanced Materials Characterization Techniques #High-Temperature Coating Behaviors
9. Development of an Atomic Cluster Expansion potential for iron and its oxides
   2024/07/18 by Baptiste Bienvenu, Mira Todorova, Bienvenu, Baptiste +11 · 2 citations
   Engineering · Chemical Engineering · Chemistry · #Advanced Materials Characterization Techniques #Catalysis and Oxidation Reactions #Radioactive element chemistry and processing
10. Atomic Cluster Expansion for a General-Purpose Interatomic Potential of Magnesium
    2023/05/05 by Eslam Ibrahim, Yury Lysogorskiy, Ibrahim, Eslam +5 · 1 citation
    Chemistry · Materials Science · Physics and Astronomy · #Inorganic Chemistry and Materials #Magnesium Alloys: Properties and Applications #Rare-earth and actinide compounds
11. Computing binary alloy phase diagrams with explicit configurational and vibrational entropy
    2026/07/16 by Sarath Menon, Marvin Poul, Tilmann Hickel +2
    Physics and Astronomy · #cond-mat.mtrl-sci