3 papers
cond-mat.mtrl-sci2026
Benchmarking average atom potentials derived from atomic cluster expansions
Deepak Somani, Lorenzo Piersante, Anirudh Raju Natarajan
Average atom (A-atom) potentials provide a mean-field description of a chemically disordered alloy and are used to predict the properties of solid solutions without short-range ord…
cond-mat.mtrl-sci2026
Chemical site bases and average-atom potentials for the atomic cluster expansion
Lorenzo Piersante, Anirudh Raju Natarajan
Interatomic potentials are central tools in the atomistic modeling of materials. The atomic cluster expansion (ACE) parameterizes such potentials from ab initio data, conventionall…
cond-mat.mtrl-sci2026
Machine learning interatomic potentials for solid-state precipitation
Lorenzo Piersante, Anirudh Raju Natarajan
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformat…