deepmd.utils.out_stat
Output statistics. Compute the output statistics. Compute the output statistics. Compute the output statistics. Given the reduced output value and the number of atoms for each atom, compute the least-squares solution as the atomic output bais and std. The reduced output value, shape is [nframes, *(odim0, odim1, …)]. The number of atoms for each atom, shape is [nframes, ntypes]. The assigned output bias, shape is [ntypes, *(odim0, odim1, …)]. Set to a tensor of shape (odim0, odim1, …) filled with nan if the bias of the type is not assigned. Cut-off ratio for small singular values of a. The computed output bias, shape is [ntypes, *(odim0, odim1, …)]. The computed output std, shape is [*(odim0, odim1, …)]. Compute the output statistics. Given the output value and the type of atoms, compute the atomic output bais and std. The output value, shape is [nframes, nloc, ndim]. The type of atoms, shape is [nframes, nloc]. The computed output bias, shape is [ntypes, ndim]. The computed output std, shape is [ntypes, ndim].Module Contents
Functions
compute_stats_from_redu
(→ Tuple[numpy.ndarray, ...)compute_stats_from_atomic
(→ Tuple[numpy.ndarray, ...)np.ndarray
np.ndarray
np.ndarray
np.ndarray