.. _engine-eon: eOn === .. list-table:: :header-rows: 1 * - Official website - How is metatomic supported? * - https://theochemui.github.io/eOn/ - In the official Github version Supported model outputs ^^^^^^^^^^^^^^^^^^^^^^^ Only the :ref:`energy ` output is supported in eOn, as a custom ``Potential``. This allows running methods, including: - Saddle search methods - Single ended (dimer method, GPR accelerated dimer) - Double ended (Nudged Elastic Band with energy weighted strings) - Adaptive Kinetic Monte Carlo (aKMC) for long time scale simulations With the engine integration, it is possible to run these with interatomic potentials in ``metatomic`` format; distributing the calculation on GPUs as well. How to install the code ^^^^^^^^^^^^^^^^^^^^^^^ Please refer to latest `eOn documentation`_ about how to install it. .. _eOn documentation: https://theochemui.github.io/eOn/install/metatomic.html How to use the code ^^^^^^^^^^^^^^^^^^^ .. note:: Here we assume you already have an exported model that you want to use in your simulations. Please see :ref:`this tutorial ` to learn how to manually create and export a model; or use a tool like `metatrain`_ to create a model based on existing architectures and your own dataset. .. _metatrain: https://github.com/metatensor/metatrain The metatomic interface in eOn provides a custom Metatomic Potential that can be used in combination with any existing eOn runs, both server (aKMC) or client (dimer, NEB). The relevant configuration is: .. code-block:: ini [Potential] potential = metatomic [Metatomic] model_path = # $FULL_PATH/pet-mad-full-best.pt Where it is more robust to use the complete model path, especially for the adaptive kinetic monte carlo runs. Complete details of the input file specification are present in the `corresponding reference documentation`_. .. _corresponding reference documentation: https://theochemui.github.io/eOn/user_guide/index.html