4 papers
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…
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…
Excess Density as a Descriptor for Electrolyte Solvent Design
Celia Kelly, Emil Annevelink, Adarsh Dave +1
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes…
Controlling moving interfaces in solid state batteries
Salem Mosleh, Emil Annevelink, Venkatasubramanian Viswanathan +1
Safe, all-solid-state lithium metal batteries enable high energy density applications, but suffer from instabilities during operation that lead to rough interfaces between the meta…