Dataset for training and testing the SCFNN model

<p>train_test_data.tar.gz contains&nbsp;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.</p> <p>HirshfeldMullikenCharges.tar.gz&nbsp;contains the DFT calculation&nbsp;results of Hirshfeld and Mulliken charges for the same water box. This dataset is used to train the 4G-HDNN model.</p>