deepmd.pt.model.descriptor.env_mat

Module Contents

Functions

_make_env_mat(nlist, coord, rcut, ruct_smth[, ...])

Make smooth environment matrix.

prod_env_mat(extended_coord, nlist, atype, mean, ...)

Generate smooth environment matrix from atom coordinates and other context.
deepmd.pt.model.descriptor.env_mat._make_env_mat(nlist, coord, rcut: float, ruct_smth: float, radial_only: bool = False, protection: float = 0.0)[source]

Make smooth environment matrix.

deepmd.pt.model.descriptor.env_mat.prod_env_mat(extended_coord, nlist, atype, mean, stddev, rcut: float, rcut_smth: float, radial_only: bool = False, protection: float = 0.0)[source]

Generate smooth environment matrix from atom coordinates and other context.

Args: - extended_coord: Copied atom coordinates with shape [nframes, nall*3]. - atype: Atom types with shape [nframes, nloc]. - mean: Average value of descriptor per element type with shape [len(sec), nnei, 4 or 1]. - stddev: Standard deviation of descriptor per element type with shape [len(sec), nnei, 4 or 1]. - rcut: Cut-off radius. - rcut_smth: Smooth hyper-parameter for pair force & energy. - radial_only: Whether to return a full description or a radial-only descriptor. - protection: Protection parameter to prevent division by zero errors during calculations.

Returns:
  • env_mat: Shape is [nframes, natoms[1]*nnei*4].