Neural network potential for pyrophosphate hydrolysis

Neural Network Potential trained with DeePMD-kit v2 for P2O7(4-), MgP2O7(2-), HP2O7(3-) and H2P2O7(4-) hydrolysis. The dataset.zip folder contains the whole training dataset. It has 51467 structures, and every one contains 518 atoms. The units of energy are in eV, the units of forces in eV/angstrom and the units of xyz coordinates in angstrom. The training set format follows the conventions used by DeePMD-kit (see https://docs.deepmodeling.com/projects/deepmd/en/v3.0.3/data/data-conv.html). The NNP_compressed.pb file is the neural network potential that can be used to run molecular dynamics.