Models module (BaseModelMixin, ModelConfig, wrappers)

Core classes

ModelConfig	Unified model configuration combining capability declaration and runtime control.
BaseModelMixin	Abstract mixin providing a standardized interface for model wrappers.

Demo utilities

DemoModel	This model is a simple demo model that computes the energies and conservative forces given an atomic point cloud (not graph!).
DemoModelWrapper	Wrapper for the demo model that implements the BaseModelMixin interface.

Machine-learned potentials

MACEWrapper

Wrapper for any MACE model implementing the BaseModelMixin interface.

AIMNet2Wrapper

Wrapper for AIMNet2 interatomic potentials.

Physical / classical models

LennardJonesModelWrapper

Warp-accelerated Lennard-Jones potential as a model wrapper.

DFTD3ModelWrapper

DFT-D3(BJ) dispersion correction as a model wrapper.

PMEModelWrapper

Particle Mesh Ewald electrostatics potential as a model wrapper.

EwaldModelWrapper

Ewald summation electrostatics potential as a model wrapper.

Composition

PipelineModelWrapper	Compose multiple models via a grouped pipeline.
PipelineStep	Wraps a model with an output rename mapping.
PipelineGroup	A group of steps that share a derivative computation strategy.