PeriodicKShellGraph

class nfflr.nn.transform.PeriodicKShellGraph(k: int = 12, cutoff: float = 15.0, dtype=torch.float32)

Periodic k-neighbor shell graph construction.

Parameters:

kint

neighbor index defining radius of the shell graph

cutofffloat

maximum radial distance to consider

dtypetorch.float

dtype of the resulting graph features

Returns:

dgl.DGLGraph

Methods

forward(x)