xnn.common.config.schema.ModelConfig#

class xnn.common.config.schema.ModelConfig(name='mace', cutoff=4.0, n_features=32, n_interactions=2, n_rbf=8, extra=<factory>)[source]#

Bases: object

Model architecture and hyperparameters.

Variables:

name (str) – Registry key selecting the model family (schnet/hdnnp/ani/ nequip/mace/allegro). Defaults to "mace".
cutoff (float) – Interaction/neighbor-list radius in the same length units as the data. MACE r_max. Defaults to 4.0.
n_features (int) – Width of the per-atom feature (embedding) channels. MACE num_channels. Defaults to 32.
n_interactions (int) – Number of message-passing / interaction blocks. MACE num_interactions. Defaults to 2.
n_rbf (int) – Number of radial basis functions used to expand interatomic distances. MACE num_bessel/num_radial_basis. Defaults to 8.
extra (dict[str, Any]) – Free-form, model-specific options (e.g. the species list, correlation order, and irreps for MACE). Defaults to the canonical MACE architecture options (see _default_mace_extra()).

Parameters:

name (str)
cutoff (float)
n_features (int)
n_interactions (int)
n_rbf (int)
extra (dict[str, Any])