Extension Packages

Extension packages allow you to build new functionality on top of the NequIP framework, such as custom model architectures, custom data handling, or training procedures.

Getting Started

Quick Start: Use the NequIP Extension Template to bootstrap your extension package with a pre-configured project structure, then follow the detailed guide below.

• Getting Started
  • Entry Points Registration
• Data Handling
  • Data Key Registration
  • Custom Datasets
  • Custom DataModules
  • Data Transforms
• Training Techniques
  • Callbacks
  • Training Modules
• Custom Models
  • Model Builders
  • Model Modifiers
  • Implementation Tips
• Inference
  • Integrations
  • Contact

Example Extension Packages

Feel free to use the following extension packages for inspiration and reference:

• Allegro (GitHub, Docs, Paper): Strictly local equivariant models with excellent scalability for multirank molecular dynamics simulations.

• NequIP-LES (Github, Paper): An extension of NequIP and Allegro that adds long-range electrostatics via the Latent Ewald Summation (LES) algorithm.