2 papers
cond-mat.mtrl-sci2024
Efficient parameterization of transferable Atomic Cluster Expansion for water
Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach th…
cond-mat.mtrl-sci2023
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…