Create README.md

README

Author: shinnosukehattori

README.md

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+# Allegro-E3D Extension
+
+## Overview
+This repository provides an extended model of [Allegro](https://github.com/mir-group/allegro), an extension of NequIP framework, detailed in [https://arxiv.org/abs/2506.07579](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](https://github.com/mir-group/nequip))
+- **Allegro:** 0.3.0 ([https://github.com/mir-group/allegro](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](https://github.com/mir-group/nequip)
+- Allegro developers (Harvard) [https://github.com/mir-group/allegro](https://github.com/mir-group/allegro)
+
+---
+
+**Note:** This README will be updated as the project develops.
+
+---