.. _calculators: Calculators ########### Calculators evaluate range-separated models of non-bonded interactions. The most fundamental classes that provide the interface to compute these types of interactions are *calculators*, that take information on the periodic cell and the atom types and positions and computes interatomic potential-like terms. Our calculator API follows the `featomic `_ API and coding guidelines to promote usability and interoperability with existing workflows. All calculators return the representations as a :obj:`List` of :class:`torch.Tensor`. We also provide a :ref:`metatensor` interface, that use inputs and return outputs compatible with the ``metatensor`` library. .. note:: All calculators compute the potential, from which the "atomic" energies :math:`E_i` can be determined by multiplying the potential :math:`V_i` with the charges :math:`q_i`. The total electrostatic energy :math:`E` is then the sum of all :math:`E_i`. .. math:: E_i = q_i V_i Implemented Calculators ----------------------- .. toctree:: :maxdepth: 1 :glob: ./*