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most citedBayesian E(3)-Equivariant Interatomic Potential with Iterative Restratification of Many-body Message Passing

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physics.chem-ph2024

Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Intraction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach

Sung Wook Moon, Soohaeng Yoo Willow, Tae Hyeon Park +2

Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have g…