Accuracy evaluation of different machine learning force field features

DOI10.1088/1367-2630/ACF2BBMaRDI QIDQ6559546zbMATH OpenFDO

Authors Ting Han, Jie Li, Li-Ping Liu, Fengyu Li, Lin-Wang Wang

Publication date 21 June 2024

Published in New Journal of Physics (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.1088/1367-2630/ACF2BB

zbMATH Keywords

atomic descriptordensity functional theoryforce fieldlinear regressionmachine learning

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX) Relativity and gravitational theory (83-XX)

Cites work

• Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines
• scientific article; zbMATH DE number 1082719 (Why is no real title available?)
• Moment tensor potentials: a class of systematically improvable interatomic potentials
• Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

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