249 citations · 252 across the 6 of their papers we have counts for
7 papers
Dilute-Limit Defect Displacements Enabled by Brillouin-Zone Sampling
Mark E. Turiansky, John L. Lyons, Noam Bernstein
Defects and their interaction with the semiconductor host lattice play an essential role in a variety of technologies. When a defect transitions between two electronic states, the…
Fine-tuning MLIP foundation models: strategies for accuracy and transferability
Tamás Lajos Tompa, Eszter Varga-Umbrich, Ilyes Batatia +3
Adapting machine-learned interatomic potential (MLIP) foundation models to specialised tasks through fine-tuning is an increasingly important practice, yet systematic guidance on w…
Eigenstate condensation in quantum systems with finite-dimensional Hilbert spaces
Christopher David White, Michael Winer, Noam Bernstein
Random quantum states drawn from the Haar ensemble with a constraint on the energy expectation value display \textit{eigenstate condensa…
Machine Learning Phonon Spectra for Fast and Accurate Optical Lineshapes of Defects
Mark E. Turiansky, John L. Lyons, Noam Bernstein
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitio…
From GAP to ACE to MACE
Noam Bernstein
The Gaussian approximation potential (GAP) machine-learning-inspired functional form was the first to be used for a general-purpose interatomic potential. The atomic cluster expans…
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…
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…