Dataset for training and testing the SCFNN model
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资源简介：
train_test_data.tar.gz contains the DFT calculation results of water cubic box under various strength of external electric field. This dataset is used to train and test the SCFNN model. HirshfeldMullikenCharges.tar.gz contains the DFT calculation results of Hirshfeld and Mulliken charges for the same water box. This dataset is used to train the 4G-HDNN model.
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Zenodo创建时间：
2021-09-22
