Data for "A Tailing Particle Migration and Coalescence Mechanism"

This data supports our publication A Tailing Particle Migration and Coalescence Mechanism. It includes the Au/CeO2 dataset, DeePMD training inputs, trained models, and an example LAMMPS input file for MLP-MD simulations. dataset: The dataset for the Au/CeO2 system, including train, valid, and test splits containing 63,702, 2,750, and 992 data points, respectively. input.json: The DeePMD-kit input file used to train the machine learning potential (MLP). graph.pb: The frozen DeePMD model generated after training. graph-compress.pb: The compressed DeePMD model used for LAMMPS/DeePMD simulations. in.lammps: An example LAMMPS input script for running MLP-MD simulations with the compressed model.