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cond-mat.mtrl-sci2026
STEP: Spin Tensor Equivariant Potential for Data-Efficient Learning of Magnetic Potential Energy Surfaces
Yuanqing Gao, Wen-Hao Luo, Lei Zhang +1
Accurate and efficient modeling of magnetic potential energy surfaces remains challenging because spin-polarized first-principles calculations for diverse non-collinear spin-lattic…
cond-mat.mtrl-sci2024
Exploring the energy landscape of aluminas through machine learning interatomic potential
Lei Zhang, Wenhao Luo, Renxi Liu +3
Aluminum oxide (alumina, AlO) exists in various structures and has broad industrial applications. While the crystal structure of -AlO is well-established, those…