Creates the kernel matrix based on the given lists of local features x and y. Args: x(iterable): A list of local feature

Return the LMBTR output for the given systems and given centers. Args: system (:class:`ase.Atoms` or list of :class:`ase.Atoms`):

Creates the descriptor for the given systems. Args: system (ase.Atoms): The system for which to create the descriptor.

This is the function that is called by each job but with different parts of the data.

This is the function that is called by each job but with different parts of the data.

This is the function that is called by each job but with different parts of the data.

Args: system (:class:`ase.Atoms` | :class:`.System`): Input system. Returns: ndarray: The zero padded matrix

Args: system (:class:`ase.Atoms` | :class:`.System`): Input system. accuracy (float): The accuracy to which the sum i

Args: system (:class:`ase.Atoms`): Input system. Returns: ndarray: The zero padded matrix as a flattened 1D

Return the local many-body tensor representation for the given system and centers. Args: system (:class:`ase.Atoms` | :cl

Creates the descriptor for the given system. Args: system (:class:`ase.Atoms` | :class:`.System`): Input system. cent

Return the SOAP output for the given system and given centers. Args: system (:class:`ase.Atoms` | :class:`.System`): Input system

Return the descriptor derivatives for the given system(s). Args: system (:class:`ase.Atoms` or list of :class:`ase.Atoms`): One or

Return the analytical derivatives for the given system. Args: system (:class:`ase.Atoms`): Atomic structure. indices (

* The general idea: each atom for which a derivative is requested is * "wiggled" with central finite difference. The following tricks are used * to

Return the numerical derivatives for the given system. Args: system (:class:`ase.Atoms`): Atomic structure. indices (l

Return the numerical derivatives for the given system. Args: system (:class:`ase.Atoms`): Atomic structure. indices (l

Return the derivatives for the given system. Args: system (:class:`ase.Atoms`): Atomic structure. indices (list): Indi