API Reference

This section contains the complete API reference for AIMNet2.

Package Structure

  • Calculators - Calculator interfaces for molecular simulations
  • Modules - Neural network modules and model components
  • Data - Dataset handling and data loading utilities
  • Config - Configuration and model building utilities

Calculators

The main entry points for using AIMNet2:

  • AIMNet2Calculator - Core calculator for inference
  • AIMNet2ASE - ASE calculator interface (requires aimnet[ase])
  • AIMNet2Pysis - PySisyphus calculator interface (requires aimnet[pysis])

Command Line Interface

aimnet --help