The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …

Ever since the first report on Li10GeP2S12 (LGPS) in 2011, its unique structure and
exceptionally high lithium conductivity (> 1× 10− 2 S cm− 1) have attracted extensive …

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …

Automated analyses of the outcome of a simulation have been an important part of atomistic
modeling since the early days, addressing the need of linking the behavior of individual …

Lattice dynamics has been widely employed to study various properties of crystalline
materials, by revealing the atomic vibration rules with phonon dispersion curves. Modulating …

We present a computational screening of experimental structural repositories for fast Li-ion
conductors, with the goal of finding new candidate materials for application as solid-state …

The replacement of the presently used liquid electrolytes by a nonflammable solid
electrolytes is an important avenue to create safer batteries. The natrium superionic …

Solid-state electrolyte materials with superior lithium ionic conductivities are vital to the next-
generation Li-ion batteries. Molecular dynamics could provide atomic scale information to …

In recent years, modeling and simulation of materials have become indispensable to
complement experiments in materials design. High‐throughput simulations increasingly aid …

Strategies to enhance ionic conductivities in solid electrolytes typically focus on the effects of
modifying their crystal structures or of tuning mobile-ion stoichiometries. A less-explored …