Atom-centered machine-learning force field package

Lei Li, Ryan A. Ciufo, Jiyoung Lee, Chuan Zhou, Bo Lin, Jaeyoung Cho, Naman Katyal, Graeme Henkelman. Atom-centered machine-learning force field package. Computer Physics Communications, 292:108883, November 2023. [doi]

Authors

Lei Li

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Ryan A. Ciufo

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Jiyoung Lee

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Chuan Zhou

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Bo Lin

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Jaeyoung Cho

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Naman Katyal

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Graeme Henkelman

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