nvalchemi.models.base.ModelCard

class nvalchemi.models.base.ModelCard(*, forces_via_autograd, supports_node_embeddings=False, supports_edge_embeddings=False, supports_graph_embeddings=False, supports_energies=True, supports_forces=False, supports_stresses=False, supports_hessians=False, supports_pbc=False, needs_pbc, needs_node_charges=False, needs_system_charges=False, supports_dipoles=False, supports_non_batch=False, neighbor_config=None, includes_dispersion=False, includes_long_range_electrostatics=False)

Model card for a given model.

This model card is a Pydantic model that contains information about the model’s capabilities and requirements.

A new model wrapper should return this data structure as the model_card property.

Parameters:

• forces_via_autograd (bool)

• supports_node_embeddings (bool)

• supports_edge_embeddings (bool)

• supports_graph_embeddings (bool)

• supports_energies (bool)

• supports_forces (bool)

• supports_stresses (bool)

• supports_hessians (bool)

• supports_pbc (bool)

• needs_pbc (bool)

• needs_node_charges (bool)

• needs_system_charges (bool)

• supports_dipoles (bool)

• supports_non_batch (bool)

• neighbor_config (NeighborConfig | None)

• includes_dispersion (bool)

• includes_long_range_electrostatics (bool)

model_config = {'extra': 'forbid', 'frozen': True}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

property needs_neighborlist: bool

True when the model requires a neighbor list.

Type:

Convenience accessor