100 citations · 525 across the 23 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…
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…