249 citations · 250 across the 4 of their papers we have counts for
5 papers
Equivariant Many-body Message Passing Interatomic Potentials for Magnetic Materials
Cheuk Hin Ho, Cas van der Oord, James P. Darby +11
Magnetism governs key properties of materials used in energy, data storage, and spintronic technologies, yet its complex coupling to lattice and electronic degrees of freedom chall…
Regularity Priors for the Linear Atomic Cluster Expansion
James P. Darby, Joe D. Morrow, Albert P. Bartók +3
Machine-learned interatomic potentials enable large systems to be simulated for long time scales at near ab-initio accuracy. This accuracy is achieved by fitting extremely flexible…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
Gaussian Approximation Potentials: theory, software implementation and application examples
Sascha Klawohn, Gábor Csányi, James P. Darby +3
Gaussian Approximation Potentials are a class of Machine Learned Interatomic Potentials routinely used to model materials and molecular systems on the atomic scale. The software im…
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
William C. Witt, Cas van der Oord, Elena Gelžinytė +10
We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (D…