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cond-mat.mtrl-sci2026
Anisotropic representations for E(3)-equivariant machine learning coarse-grained potentials
Varun Shankar, Emil Annevelink
Coarse-graining (CG) lowers the computational cost of atomistic simulations by representing groups of atoms as effective interaction sites, reducing the degrees of freedom of the s…
cond-mat.mtrl-sci2026
Triplet Envelope Functions for increasing machine learning interatomic potential efficiency and stability
Emil Annevelink, Varun Shankar
Central to interatomic potential efficiency is the radial envelope function that enables linear scaling with computational cost by defining a local neighborhood of atoms. This has…