249 citations · 260 across the 10 of their papers we have counts for
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Analysis of local structure of mechanical and thermal rearrangements in glasses with the atomic cluster expansion
Joerg Rottler, Christoph Ortner
We explore the structural signatures of excitations in amorphous materials with the atomic cluster expansion (ACE), a universal and complete linear basis of descriptors of the atom…
Self-consistent Coulomb interactions for machine learning interatomic potentials
Jack Thomas, William J. Baldwin, Gábor Csányi +1
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local a…
Surrogate models for vibrational entropy based on a spatial decomposition
Tina Torabi, Yangshuai Wang, Christoph Ortner
The temperature-dependent behavior of defect densities within a crystalline structure is intricately linked to the phenomenon of vibrational entropy. Traditional methods for evalua…
Atomic Cluster Expansion without Self-Interaction
Cheuk Hin Ho, Timon S. Gutleb, Christoph Ortner
The Atomic Cluster Expansion (ACE) (Drautz, Phys. Rev. B 99, 2019) has been widely applied in high energy physics, quantum mechanics and atomistic modeling to construct many-body i…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…