211 citations · 1.1k across the 47 of their papers we have counts for
48 papers
Development of an Atomic Cluster Expansion potential for iron and its oxides
Baptiste Bienvenu, Mira Todorova, Jörg Neugebauer +4
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time sca…
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…
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…
Core structure of dislocations in ordered ferromagnetic FeCo
Aleksei Egorov, Antoine Kraych, Matous Mrovec +2
We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We…
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…
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…
Extending the Variational Quantum Eigensolver to Finite Temperatures
Johannes Selisko, Maximilian Amsler, Thomas Hammerschmidt +2
We present a variational quantum thermalizer (VQT), called quantum-VQT (qVQT), which extends the variational quantum eigensolver (VQE) to finite temperatures. The qVQT makes use of…
Magnetic bond-order potential for iron-cobalt alloys
Aleksei Egorov, Aparna P. A. Subramanyam, Ziyi Yuan +2
For large-scale atomistic simulations of magnetic materials, the interplay of atomic and magnetic degrees of freedom needs to be described with high computational efficiency. Here…
Atomic cluster expansion and wave function representations
Ralf Drautz, Christoph Ortner
The atomic cluster expansion (ACE) has been highly successful for the parameterisation of symmetric (invariant or equivariant) properties of many-particle systems. Here, we general…
Multilayer atomic cluster expansion for semi-local interactions
Anton Bochkarev, Yury Lysogorskiy, Christoph Ortner +2
Traditionally, interatomic potentials assume local bond formation supplemented by long-range electrostatic interactions when necessary. This ignores intermediate range multi-atom i…
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács +6
The rapid progress of machine learning interatomic potentials over the past couple of years produced a number of new architectures. Particularly notable among these are the Atomic…
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…
Distributed Simulation and Visualization of The ALICE Detector Magnetic Field
Piotr Nowakowski, Przemysław Rokita, Łukasz Graczykowski
The ALICE detector at CERN uses properties of the magnetic field acting on charged particles as part of the particle tracking and identification system -- via measuring the strengt…
Atomic-scale modeling of superalloys
Thomas Hammerschmidt, Jutta Rogal, Erik Bitzek +1
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in…
Automated free energy calculation from atomistic simulations
Sarath Menon, Yury Lysogorskiy, Jutta Rogal +1
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational too…
Understanding creep of a single-crystalline Co-Al-W-Ta superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy
Nicklas Volz, Fei Xue, Christopher H. Zenk +9
A systematic study of the compression creep properties of a single-crystalline Co-base superalloy (Co-9Al-7.5W-2Ta) was conducted at 950 °C, 975 °C and 1000 °C to reveal the influe…
Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev +8
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant…