Models module (BaseModelMixin, ModelConfig, wrappers)

Core classes

ModelConfig	Configuration structure for a given model.
ModelCard	Model card for a given model.
BaseModelMixin	Abstract MixIn class providing a homogenized interface for wrapper models from external machine learning interatomic potential projects.

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.

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

ComposableModelWrapper

Compose multiple models by summing their composable outputs.