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Allegro-E3D Extension

Overview

This repository provides an extended model of Allegro, an extension of NequIP framework, detailed in https://arxiv.org/abs/2506.07579.

Description

This project extends the Allegro model, which is itself an extension of NequIP (Neural Equivariant Interatomic Potentials), to incorporate Emergent Edge Energy Decomposition (E3D) capabilities. This implementation is currently in the development phase.

Status

⚠️ Development Stage - This version is under development.

Important Notice

⚠️ Version Compatibility - Since NequIP is under very active development, please note that this extension contains the exact code used at the time of paper writing. Compatibility with newer versions of NequIP/Allegro is not guaranteed.

Dependencies

The implementation uses the following developmental versions of NequIP and Allegro:

• NequIP: 0.6.1 (https://github.com/mir-group/nequip)
• Allegro: 0.3.0 (https://github.com/mir-group/allegro)

⚠️ It will be updated for the latest versions of NequIP and its new extension framework.

Installation

Currently, you should manually add this code to the Allegro source codes for direct modification. You can use the modified Allegro class with E3D.

Documentation

Further documentation will be provided as development progresses.

License

[License information to be specified]

Acknowledgments

• NequIP team (Harvard) https://github.com/mir-group/nequip
• Allegro developers (Harvard) https://github.com/mir-group/allegro

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Note: This README will be updated as the project develops.

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