Automatically growing global reactive neural network potential energy surfaces: A trajectory-free active learning strategy

Lin, QD; Zhang, YL; Zhao, B; Jiang, B

Jiang, B (corresponding author), Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Key Lab Surface & Interface Chem & Energy Catalys, Dept Chem Phys,Anhui Higher Educ Inst, Hefei 230026, Anhui, Peoples R China.

JOURNAL OF CHEMICAL PHYSICS, 2020; 152 (15):

Abstract

An efficient and trajectory-free active learning method is proposed to automatically sample data points for constructing globally accurate reactive po......

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