Returns a function that can be used to create a valid ACSF descriptor for a dataset.

Returns a function that can be used to create a valid CoulombMatrix descriptor for a dataset.

Return the Sine matrix for the given systems. Args: system (:class:`ase.Atoms` or list of :class:`ase.Atoms`): One or

Used to format a float64 numpy array in the final format that will be returned to the user.

Calculates the distance matrix A defined as: .. math:: A_{ij} = \lvert \mathbf{r}_i - \mathbf{r}_j \\rvert For periodic

Used to check that the cartesian positions are valid. Args: positions(np.ndarray): Positions to check . Raises: