NequIP

NequIP is an open-source package for creating, training, and using E(3)-equivariant machine learning interatomic potentials.

Contents:

• Welcome to NequIP
  • How to use this documentation
  • References & citing
  • Community, contact, questions, and contributing
• User Guide
  • Getting Started
  • Configuration
  • Training Techniques
  • Accelerations
  • Reference
• Python API
  • nequip.data
  • nequip.train
  • nequip.nn
  • nequip.model
  • nequip.integrations.ase
  • nequip.integrations.torchsim
• Integrations
  • LAMMPS
  • ASE
  • torch-sim
  • OpenMM
• Developer Guide
  • Contributing to NequIP
  • Understanding the NequIP Framework
  • Extension Packages
  • Building Docs Locally

Indices and tables

• Index

• Module Index

• Search Page