Alkane dataset for reactive chemistry neural network potentials at DFT and CASPT2 level
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datasets used for training and evaluating neural networks in the following work: Neural Network Potentials for Reactive Chemistry: CASPT2 Quality Potential Energy Surfaces for Bond Breaking https://doi.org/10.26434/chemrxiv-2023-13cv6
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Zenodo创建时间：
2023-05-29
