249 citations · 304 across the 5 of their papers we have counts for
6 papers
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…
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials
Cas van der Oord, Matthias Sachs, Dávid Péter Kovács +2
Data-driven interatomic potentials have emerged as a powerful class of surrogate models for {\it ab initio} potential energy surfaces that are able to reliably predict macroscopic…
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…
Atomic Cluster Expansion: Completeness, Efficiency and Stability
Genevieve Dusson, Markus Bachmayr, Gabor Csanyi +4
The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation inv…
Regularised Atomic Body-Ordered Permutation-Invariant Polynomials for the Construction of Interatomic Potentials
Cas van der Oord, Geneviève Dusson, Gabor Csanyi +1
We investigate the use of invariant polynomials in the construction of data-driven interatomic potentials for material systems. The "atomic body-ordered permutation-invariant polyn…