PDMD Version 3.1

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

New features vs 3.0:

1. Integrated the VESIN library for faster construction of neighbor lists.
2. Implemented multi-node and multi-device training for larger datasets.
3. Enabled MLP-based edge attributes for more efficient modeling of chemical environments.