A Portal Site of Materials Science Simulation

A software package that generates high-accuracy interatomic potentials using deep learning trained on first-principles molecular dynamics data. The DeePMD model enables molecular dynamics simulations with density functional theory (DFT) accuracy at greatly reduced computational cost. It can be coupled with molecular dynamics codes such as LAMMPS, and is widely applicable to large-scale systems, high-temperature and high-pressure conditions, and the exploration of novel materials.