19 papers
Harnessing X-ray Absorption Spectroscopy Data through Multimodal Mining of Battery Literature
Tanjin He, Aikaterini Vriza, Logan Ward +7
X-ray absorption spectroscopy (XAS) is central to understanding the local electronic and atomic structure of materials, yet most published spectra remain inaccessible to data-drive…
Thermodynamic accessibility of Li-Mn-Ti-O cation disordered rock-salt phases
Ronald L. Kam, Shilong Wang, Gerbrand Ceder
Disordered rock-salt with Li-excess (DRX) cathode phases within the Li-Mn-Ti-O (LMTO) composition space have recently been extensively studied, as they promise to deliver exception…
Crystallographic Challenges in Microscopy of Multidomain Spinel Materials
Ninon Scherz, Shashwat Anand, Colin Ophus +4
Electron microscopy techniques are instrumental in the characterization of energy storage materials, with atomic resolution images providing the detailed structural features that a…
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…
Generative Models for Crystalline Materials
Houssam Metni, Laura Ruple, Lauren N. Walters +13
Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has eme…
DistMLIP: A Distributed Inference Platform for Machine Learning Interatomic Potentials
Kevin Han, Bowen Deng, Amir Barati Farimani +1
Large-scale atomistic simulations are essential to bridge computational materials and chemistry to realistic materials and drug discovery applications. In the past few years, rapid…