41 citations · 220 across the 20 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…
Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations
J. Salamania, D. G. Sangiovanni, A. Kraych +11
Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterized thin-film ceramic materials, detailed knowledge of relevant dislocation core stru…
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…