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physics.comp-ph2026
Latent Genetic Algorithm for Crystal Structure Prediction
Kaixin Zheng, Wanjian Yin, Hongyu Yu +1
Predicting crystal structures requires navigating rugged energy landscapes in which favorable local motifs must be inherited across candidates with incompatible cells, densities, a…
physics.comp-ph2026
Tangent-Plane Evidential Uncertainty in Active Learning for Magnetic Interatomic Potentials
Yang Cheng, Hongyu Yu, Hongjun Xiang
Magnetic interatomic potentials need to account for coupled lattice and spin degrees of freedom, yet constructing reliable training sets remains costly because noncollinear first-p…
physics.comp-ph2025
Efficient construction of effective Hamiltonians with a hybrid machine learning method
Yang Cheng, Binhua Zhang, Xueyang Li +3
The effective Hamiltonian method is a powerful tool for simulating large-scale systems across a wide range of temperatures. However, previous methods for constructing effective Ham…