211 citations · 1.1k across the 47 of their papers we have counts for
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Active learning strategies for atomic cluster expansion models
Yury Lysogorskiy, Anton Bochkarev, Matous Mrovec +1
The atomic cluster expansion (ACE) was proposed recently as a new class of data-driven interatomic potentials with a formally complete basis set. Since the development of any inter…
Atomic cluster expansion for quantum-accurate large-scale simulations of carbon
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy +2
We present an atomic cluster expansion (ACE) for carbon that improves over available classical and machine learning potentials. The ACE is parameterized from an exhaustive set of i…
Extending the Variational Quantum Eigensolver to Finite Temperatures
Johannes Selisko, Maximilian Amsler, Thomas Hammerschmidt +2
We present a variational quantum thermalizer (VQT), called quantum-VQT (qVQT), which extends the variational quantum eigensolver (VQE) to finite temperatures. The qVQT makes use of…
Magnetic bond-order potential for iron-cobalt alloys
Aleksei Egorov, Aparna P. A. Subramanyam, Ziyi Yuan +2
For large-scale atomistic simulations of magnetic materials, the interplay of atomic and magnetic degrees of freedom needs to be described with high computational efficiency. Here…
Atomic cluster expansion and wave function representations
Ralf Drautz, Christoph Ortner
The atomic cluster expansion (ACE) has been highly successful for the parameterisation of symmetric (invariant or equivariant) properties of many-particle systems. Here, we general…
Multilayer atomic cluster expansion for semi-local interactions
Anton Bochkarev, Yury Lysogorskiy, Christoph Ortner +2
Traditionally, interatomic potentials assume local bond formation supplemented by long-range electrostatic interactions when necessary. This ignores intermediate range multi-atom i…
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács +6
The rapid progress of machine learning interatomic potentials over the past couple of years produced a number of new architectures. Particularly notable among these are the Atomic…
Effects of thermal, elastic, and surface properties on the stability of SiC polytypes
Senja Ramakers, Anika Marusczyk, Maximilian Amsler +4
SiC polytypes have been studied for decades, both experimentally and with atomistic simulations, yet no consensus has been reached on the factors that determine their stability and…