Preprint
Oct 2026
Knowledge-Guided Construction of Machine Learning Potentials for Reactive Behavior in Energetic Materials
Energetic materials involve multiple interactions, making reliable machine-learning potentials (MLPs) difficult to construct without extensive datasets. Here, we enhance the ability of the neural network interatomic potential (NNAP) to describe molecular systems using sphmulti, a refined spherical-harmonic basis set th...
Guan-Chen Dong, Huan-Rong Liu, Lin Wang et al.
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