2 papers
cond-mat.mtrl-sci2025
Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization
Ziduo Yang, Yi-Ming Zhao, Xian Wang +3
Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches s…
cs.CE2024
Lightweight equivariant model for efficient machine learning interatomic potentials
Ziduo Yang, Xian Wang, Yifan Li +3
In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. H…