diff --git a/docs/source/user_guide/python.rst b/docs/source/user_guide/python.rst index ecef8248..93b9f876 100644 --- a/docs/source/user_guide/python.rst +++ b/docs/source/user_guide/python.rst @@ -57,3 +57,30 @@ will return If running calculations with multiple MLIPs, ``arch`` and ``mlip_model`` will be overwritten with the most recent MLIP information. Results labelled by the architecture (e.g. ``mace_mp_energy``) will be saved between MLIPs, unless the same ``arch`` is chosen, in which case these values will also be overwritten. + + +Additional Calculators +====================== + +Although ``janus-core`` only directly supports the MLIP calculators listed in :doc:`Getting started `, +any valid `ASE calculator `_ +can be attached to a structure, including calculators for currently unsupported MLIPs. + +This structure can then be passed to ``janus-core`` calculations, which can be run as usual. + +For example, performing geometry optimisation using the (`ASE built-in `_) Lennard Jones potential calculator: + +.. code-block:: python + + from janus_core.calculations.geom_opt import GeomOpt + from ase.calculators.lj import LennardJones + from ase.io import read + + struct = read("tests/data/NaCl-deformed.cif") + struct.calc = LennardJones() + + geom_opt = GeomOpt( + struct=struct, + fmax=0.001, + ) + geom_opt.run()