Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Solvate Ionic Liquids (SIL) have promising applications as electrolyte materials. Despite the broad design space of oligoether ligands, most reported SILs are based on simple tri- and tetraglyme. Here, we describe a computational search for complex ethers that can better stabilize SILs. Through active learning, a neural network interatomic potential is trained from density functional theory data. The learned potential fulfills two key requirements: transferability across composition space, and high speed and accuracy to find low-energy ligand-ion poses across configurational space. Candidate ether ligands for Li⁺, Mg⁺² and Na⁺ SILs with higher binding affinity and electrochemical stability than the reference compounds are identified. Lastly, their properties are related to the geometry of the coordination sphere.