deepmd

A deep learning package for many-body potential energy representation and molecular dynamics

A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.

DeePMD-kit plugin for various graph neural network models

Automated scripts for DeePMD result plotting, testing, and outlier analysis in materials science.

Hybrid-Quantum Dynamics Analysis: a zero-base framework for ferroelectric phase transitions in PbTiO3, coupling VASP DFT baselines with ab initio molecular dynamics and DeepMD potentials, plus finite-size scaling to extrapolate the transition temperature.