11 papers · 1 filter
Hierarchical high-throughput screening of alkaline-stable lithium-ion conductors combining machine learning and first-principles calculations
Zhuohan Li, KyuJung Jun, Bowen Deng +1
Solid-state batteries require lithium-ion conductors that combine high ionic conductivity with stability under harsh electrochemical and chemical conditions. Here, we investigate t…
Mechanisms of alkali ionic transport in amorphous oxyhalides solid state conductors
Luca Binci, KyuJung Jun, Bowen Deng +1
Amorphous oxyhalides have attracted significant attention due to their relatively high ionic conductivity (1 mS cm), excellent chemical stability, mechanical softness, an…
Modeling phase transformations in Mn-rich disordered rocksalt cathodes with machine learning interatomic potentials
Peichen Zhong, Bowen Deng, Shashwat Anand +2
Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure (-phase) during electrochem…
Crystal structure prediction with host-guided inpainting generation and foundation potentials
Peichen Zhong, Xinzhe Dai, Bowen Deng +2
Unconditional crystal structure generation with diffusion models faces challenges in identifying symmetric crystals as the unit cell size increases. We present the Crystal Host-Gui…
Cross-functional transferability in universal machine learning interatomic potentials
Xu Huang, Bowen Deng, Peichen Zhong +3
The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy su…
A practical guide to machine learning interatomic potentials -- Status and future
Ryan Jacobs, Dane Morgan, Siamak Attarian +27
The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not exper…