2 citations · 2 across the 3 of their papers we have counts for
3 papers · 1 filter
From electrons to phase diagrams with classical and machine learning potentials: automated workflows for materials science with pyiron
Sarath Menon, Yury Lysogorskiy, Alexander L. M. Knoll +10
We present a comprehensive and user-friendly framework built upon the pyiron integrated development environment (IDE), enabling researchers to perform the entire Machine Learning P…
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…