Accurate predictions of material properties within the chemical space of transition metal
fluorides (TMFs), using computational frameworks such as density functional theory (DFT), is …

Disordered rocksalt oxide (DRX) cathodes are promising candidates for next-generation Co-
and Ni-free Li-ion batteries. While fluorine substitution for oxygen has been explored as an …

Li2ZrCl6 (LZC) is a promising solid-state electrolyte due to its affordability, moisture stability,
and high ionic conductivity. We computationally investigate the role of cation disorder in LZC …

Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic
simulations. Recent advancements have seen the emergence of universal MLIPs (uMLIPs) …

Nickelate materials offer diverse functionalities for energy and computing applications.
Lithium nickel oxide (LiNiO $ _2 $) is an archetypal layered nickelate, but the electronic …

Sparse linear regression models are a powerful tool for capturing linear relationships in high
dimensional spaces. Sparse models have only a small number of nonzero parameters …