ls_mlkit.util.nma package

Submodules

• ls_mlkit.util.nma.anm module
• ls_mlkit.util.nma.force_fields module
• ls_mlkit.util.nma.nma module

Module contents

ls_mlkit.util.nma.get_nma_displacement_from_node_coordinates(node_coordinates: Tensor, cutoff_distance: float = 10.0, indexes: list[int] = [6], node_mask: Tensor = None) → Tensor

node_coordinates: shape = (…, n, 3) node_mask: shape = (…, n)