100 citations · 525 across the 23 of their papers we have counts for
13 papers · 1 filter
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…
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…
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…
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…
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…
Crystallography companion agent for high-throughput materials discovery
Phillip M. Maffettone, Lars Banko, Peng Cui +5
The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD). Automation has accelerated the rate of XRD measurem…
NOMAD 2018 Kaggle Competition: Solving Materials Science Challenges Through Crowd Sourcing
Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto +7
Machine learning (ML) is increasingly used in the field of materials science, where statistical estimates of computed properties are employed to rapidly examine the chemical space…
Adsorption of Helium atoms on two-dimensional substrates
R. Burganova, Y. Lysogorskiy, O. Nedopekin +1
The study of the adsorption phenomenon of helium began many decades ago with the discovery of graphite as a homogeneous substrate for investigation of physically adsorbed monolayer…
Vibrational and magnetic properties of crystalline CuTe2O5
Y. V. Lysogorskiy, R. M. Eremina, T. P. Gavrilova +2
In the present work we have performed an ab initio calculation of vibrational properties of CuTe2O5 by means of density functional theory method. One has compared calculated values…