211 citations · 1.1k across the 47 of their papers we have counts for
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Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing
Anton Bochkarev, Yury Lysogorskiy, Ralf Drautz
The Atomic Cluster Expansion provides local, complete basis functions that enable efficient parametrization of many-atom interactions. We extend the Atomic Cluster Expansion to inc…
Structural transformations driven by local disorder at interfaces
Yanyan Liang, Grisell Díaz Leines, Ralf Drautz +1
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanis…
Non-collinear Magnetic Atomic Cluster Expansion for Iron
Matteo Rinaldi, Matous Mrovec, Anton Bochkarev +2
The Atomic Cluster Expansion (ACE) provides a formally complete basis for the local atomic environment. ACE is not limited to representing energies as a function of atomic position…
Atomic Cluster Expansion for a General-Purpose Interatomic Potential of Magnesium
Eslam Ibrahim, Yury Lysogorskiy, Matous Mrovec +1
We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environmen…
Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps
Yanyan Liang, Matous Mrovec, Yury Lysogorskiy +3
Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated w…
Parameterization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re
Aparna P. A. Subramanyam, Jan Jenke, Alvin Noe Ladines +2
Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential…
Off-stoichiometric softening and polytypic transformations in the plastic deformation of the C14 FeNb Laves phase
Alvin Noe Ladines, Ralf Drautz, Thomas Hammerschmidt
Plastic deformation of the brittle C14-FeNb Laves phase occurs mostly by basal slip due to the complex crystal structure. Here, we compare the barriers for basal slip for the k…