enerzyme.models.leftnet.core.LEFTNet#

class enerzyme.models.leftnet.core.LEFTNet(cutoff_sr: float = 5.0, num_layers: int = 4, hidden_channels: int = 128, num_radial: int = 96, eps: float | str = 1e-10, use_sigmoid: bool = False, head: int = 16, main_chi1: int = 24, mp_chi1: int = 24, chi2: int = 6, hidden_channels_chi: int = 96, has_dropout_flag=True, has_norm_before_flag=True, has_norm_after_flag=False, reduce_mode='sum')[source]#

Bases: BaseFFCore

__init__(cutoff_sr: float = 5.0, num_layers: int = 4, hidden_channels: int = 128, num_radial: int = 96, eps: float | str = 1e-10, use_sigmoid: bool = False, head: int = 16, main_chi1: int = 24, mp_chi1: int = 24, chi2: int = 6, hidden_channels_chi: int = 96, has_dropout_flag=True, has_norm_before_flag=True, has_norm_after_flag=False, reduce_mode='sum')[source]#
build(built_layers) → None[source]#
get_output(Ra, Za, batch_seg, idx_i_sr, idx_j_sr, Dij_sr, vij_sr)[source]#
property num_params#
reset_parameters()[source]#