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API Reference

This section contains the selected public API reference for AIMNet2. Lower-level kernels, tensor operators, and training internals are documented through source code and focused guides where they are intended for extension.

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

Supported Public Imports

Import path Public surface
aimnet.calculators AIMNet2Calculator, AIMNet2ASE, AIMNet2Pysis, AIMNet2TorchSim
aimnet.data DataGroup, SizeGroupedDataset, SizeGroupedSampler
aimnet.models AIMNet2, model loading helpers
aimnet.modules Model building blocks intended for configuration and extension
aimnet.config YAML/module construction helpers

The aimnet.ops, aimnet.nbops, aimnet.kernels, aimnet.train, and aimnet.cli modules are importable but are primarily advanced or internal extension points. Their contracts may be narrower than the calculator and model APIs.

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])
  • AIMNet2TorchSim - TorchSim model interface (requires Python 3.12+ and aimnet[torchsim])

Command Line Interface

aimnet --help