690 citations · 1.6k across the 26 of their papers we have counts for
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Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks
Yuchen Lou, Alex M. Ganose
Anisotropy in crystals plays a pivotal role in many technological applications. For example, anisotropic electronic and thermal transport are thought to be beneficial for thermoele…
doped: Python toolkit for robust and repeatable charged defect supercell calculations
Seán R. Kavanagh, Alexander G. Squires, Adair Nicolson +6
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent diffic…
Machine-learning structural reconstructions for accelerated point defect calculations
Irea Mosquera-Lois, Seán R. Kavanagh, Alex M. Ganose +1
Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most st…