eOn

Official website	How is metatomic supported?
https://theochemui.github.io/eOn/	In the official Github version

Supported model outputs

Only the 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.

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 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.

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:

[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.