API#

openmmml.MLPotential

A potential function that can be used in simulations.

Developer API#

`openmmml.mlpotential.MLPotentialImplFactory`	Abstract interface for classes that create MLPotentialImpl objects.
`openmmml.mlpotential.MLPotentialImpl`	Abstract interface for classes that implement potential functions.
`openmmml.mlpotential.EmbeddingFactory`	Abstract interface for classes that create Embedding objects.
`openmmml.mlpotential.Embedding`	Abstract interface for classes that implement embedding methods.

Models#

`openmmml.models.aimnet2potential.AIMNet2PotentialImpl`	This is the MLPotentialImpl implementing the AIMNet2 potential.
`openmmml.models.anipotential.ANIPotentialImpl`	This is the MLPotentialImpl implementing the ANI potential.
`openmmml.models.asepotential.ASEPotentialImpl`	This MLPotentialImpl implements potentials using an ASE calculator.
`openmmml.models.deepmdpotential.DeepmdPotentialImpl`	Implementation of the DeePMD (Deep Potential Molecular Dynamics) potential for OpenMM.
`openmmml.models.fennixpotential.FeNNixPotentialImpl`	Implementation of FeNNix potentials for OpenMM.
`openmmml.models.macepotential.MACEPotentialImpl`	This is the MLPotentialImpl implementing the MACE potential.
`openmmml.models.nequippotential.NequIPPotentialImpl`	This is the MLPotentialImpl implementing support for E(3)-equivariant interatomic potentials generated by NequIP or Allegro.
`openmmml.models.orbpotential.OrbPotentialImpl`	Implementation of Orb potentials for OpenMM.
`openmmml.models.torchmdnetpotential.TorchMDNetPotentialImpl`	This is the MLPotentialImpl implementing the TorchMDNet potential.

Embeddings#

openmmml.embeddings.mechanicalembedding.MechanicalEmbedding

Mechanical embedding.