Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon

Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev, +8

npj Computational Materials

EngineeringPerformant ImplementationMaterial SimulationComputational ChemistryChemistry +16

Efficient parametrization of the atomic cluster expansion

Anton Bochkarev, Yury Lysogorskiy, Sarath Menon, +3

Physical Review Materials

Efficient ParametrizationCluster ScienceEngineeringPhysicsNatural Sciences +12

Atomic Cluster Expansion for Quantum-Accurate Large-Scale Simulations of Carbon

Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, +2

Journal of Chemical Theory and Computation

Materials ScienceQuantum ScienceCluster ScienceMolecular SolidEngineering +13

Active learning strategies for atomic cluster expansion models

Yury Lysogorskiy, Anton Bochkarev, Matous Mrovec, +1

Physical Review Materials

Cluster ComputingEngineeringMachine LearningComputational ChemistryChemistry +18

Graph Atomic Cluster Expansion for Semilocal Interactions beyond Equivariant Message Passing

Anton Bochkarev, Yury Lysogorskiy, Ralf Drautz

Physical Review X

EngineeringNetwork AnalysisComputational ChemistryChemistryAtomic Cluster Expansion +20

Cu diffusion in single-crystal and polycrystalline TiN barrier layers: A high-resolution experimental study supported by first-principles calculations

Marlene Mühlbacher, Anton Bochkarev, Francisca Méndez Martín, +10

Journal of Applied Physics

Magnetic PropertiesFirst-principles CalculationsEngineeringLow DensityChemical Deposition +20

Non-collinear magnetic atomic cluster expansion for iron

Matteo Rinaldi, Matous Mrovec, Anton Bochkarev, +2

npj Computational Materials

Magnetic PropertiesEngineeringMagnetic ResonanceChemistryMagnetic Materials +19

Multilayer atomic cluster expansion for semilocal interactions

Anton Bochkarev, Yury Lysogorskiy, Christoph Ortner, +2

Physical Review Research

Relaxation ProcessLocalized Excited StateEngineeringMultilayer ExtensionComputational Chemistry +15

Anharmonic thermodynamics of vacancies using a neural network potential

Anton Bochkarev, Ambroise van Roekeghem, Stefano Mossa, +1

Physical Review Materials

Aluminium NitrideEngineeringLattice AnharmonicityPhysic Aware Machine LearningMetallic Functional Material +18

Phonon transport across crystal-phase interfaces and twin boundaries in semiconducting nanowires

Jesús Carrete, Miquel López-Suárez, Martí Raya-Moreno, +6

Nanoscale