agedi.cli.predict
=================

.. py:module:: agedi.cli.predict


Functions
---------

.. autoapisummary::

   agedi.cli.predict.predict


Module Contents
---------------

.. py:function:: predict(path: str, input_path: str, **kwargs) -> None

   Predict energies and forces for structures in INPUT.

   Loads the trained AGeDi model from PATH and runs the force-field
   regressor on each structure in INPUT.  The structures with predicted
   energies and forces are saved to the output directory.

   The model must have been trained with the ``--force_field`` flag.