Neural-Network Solutions to Real-Space Charge Density and Generalization
AIDEN, an Atomic-Interaction Density Equivariant Network for solving real-space charge density achieves state-of-the-art accuracy on periodic crystal benchmarks while remaining competitive for molecular systems, and further demonstrates zero-shot transferability across several structurally distinct out-of-distribution...
Yuxuan Zeng, Tong Xie, Taoyuze Lv et al.
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