NequIP

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

Contents:

• Overview
• Citing Nequip
• Installation
  • Installation Issues
• YAML input
• How-to Tutorials
  • How to prepare training dataset
  • How to migrate to newer NequIP versions
• FAQ
  • How do I…
• Command-line Executables
  • nequip-train
  • nequip-evaluate
  • nequip-deploy
  • nequip-benchmark
• Integration to LAMMPS, ASE
  • LAMMPS
  • ASE
• All Options
  • General
  • Dataset
  • Model
  • Training
  • Logging
• Python API
  • nequip.data
  • nequip.trainer
• Errors
  • Common errors

Indices and tables

• Index

• Module Index

• Search Page