PDMD Version 1.0

PDMD Python package to perform automatic machine-learning (ML) model training, deployment, and assessment for ultrafast high-fidelity molecular dynamics simulations.

Features:

1. Support CPU and CUDA GPU.
2. Support ML models for the prediction of system energy and atomic forces based on chemically adaptive graph neural network (ChemGNN).
3. Support training a unified ML model for multiple chemical systems.