graph-pes is a framework built to accelerate the development of machine-learned potential energy surface (PES) models that act on graph representations of atomic structures.

Links: Google Colab Quickstart - Documentation - PyPI

Features

• Experiment with new model architectures by inheriting from our GraphPESModel base class.
• Train your own or existing model architectures (e.g., SchNet, NequIP, PaiNN, MACE, TensorNet, etc.).
• Easily configure distributed training, learning rate scheduling, weights and biases logging, and other features using our graph-pes-train command line interface.
• Use our data-loading pipeline within your own training loop.
• Run molecular dynamics simulations via LAMMPS (or ASE) using pair_style graph_pes and any GraphPESModel - all classes and functions in graph-pes are TorchScriptable 🔥

Quickstart

pip install -q graph-pes
wget https://tinyurl.com/graph-pes-minimal-config -O config.yaml
graph-pes-train config.yaml

Alternatively, for a 0-install quickstart experience, please see this Google Colab, which you can also find in our documentation.

Contributing

Contributions are welcome! If you find any issues or have suggestions for new features, please open an issue or submit a pull request on the GitHub repository.