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cond-mat.mtrl-sci2026
SAGE-Net: Semantics-Augmented Geometric Encoder for Material Property Prediction
Guanghui Zhang, Yuxuan Yao, Kieran B. Spooner +4
Reliable structure-property modeling is crucial for accelerating materials discovery, where crystal graphs and structure-derived crystallographic descriptions provide complementary…
cond-mat.mtrl-sci2024
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…