User Guide

As Allegro is a NequIP extension package, users are directed learn how to train, test, and deploy models within the NequIP framework with the NequIP documentation. This guide is more minimal and covers the API for the Allegro model and how one can compile Allegro models for use in LAMMPS. The Python API is relevant to learning about the hyperparameters of the AllegroModel() and is the recommended reference when configuring Allegro models in the config (.yaml) file.

• Allegro Model
  • Allegro hyperparameters
  • API
    • AllegroModel()
    • TwoBodyBesselScalarEmbed()
    • TwoBodySplineScalarEmbed
• Accelerations
• LAMMPS Integration
  • Compilation
  • LAMMPS Pair Style