HDNNP training data set for H2O. High-dimensional neural network potential (HDNNP) training data set for water. Unpack archive and see README.pdf for details.
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References in zbMATH (referenced in 1 article )
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- Yunqi Shao, Matti Hellström, Pavlin D. Mitev, Lisanne Knijff, Chao Zhang: PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials (2019) arXiv