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

Companion code for Catal. Lett. 156(9) 2026: DFT → DeepMD → uncertainty-guided Bayesian optimization for SCR catalyst screening (9,726 DFT configurations, energy R² = 0.995, force R² = 0.963)

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.

Loss-aware converter for computational-chemistry file formats — reports what every conversion keeps, drops, or fabricates.