Product

The following modules implement many-body expansions using different strategies. We recommend using CgtpACE in practice. For other ACE variants, interested users are encouraged to refer to the source code for further exploration.

class tace.models._e3nn.prod.CgtpACE(layer: int, num_layers: int, num_elements: int, Lmax: int, lmax: int, num_channel: int, num_expert: int | None, num_channel_per_expert: int | None, target_irreps: list[str], irreps_in: Irreps, correlation: list[int], l1l2: str | None, bias: bool, nonlinear: str | None, stochastic_depth: float = 0.0, use_first_dropout: bool = False, parity: bool = False, use_shared_expert: bool = False, agnostic: bool = False)

Bases: Product

The most expressive ACE implementation based on Clebsch-Gordan tensor products.

This class computes all possible many-body tensor product paths and couples all channels, forming a highly expressive product basis.

Note

It is recommended to use no more than 64 channels for each expert, as increasing the number of channels beyond this does not necessarily lead to better performance and may introduce unnecessary computational overhead.