eOn

Official website	How is metatomic supported?
https://eondocs.org/	In the official Github version

Supported model outputs

The eOn interface primarily utilizes the energy output to compute forces via autograd and drive molecular dynamics or saddle point searches.

Additionally, the interface supports the energy_uncertainty output. When enabled, the client checks per-atom uncertainties against a user-defined threshold and flags or terminates calculations that enter unreliable regions of the potential energy surface.

This allows running methods including:

• Saddle search methods: - Single ended (dimer method, GPR accelerated dimer) - Double ended (Nudged Elastic Band with energy weighted strings, OCI-NEB)

• Long timescale simulations: - Adaptive Kinetic Monte Carlo (aKMC) - Parallel Replica Dynamics

How to install the code

Please refer to the latest eOn documentation for installation instructions.

How to use the code

Note

This guide assumes the existence of an exported model for use in 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 custom datasets.

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:

Basic Configuration

To enable the potential, specify metatomic in the [Potential] block and provide the model path:

[Potential]
potential = metatomic

[Metatomic]
model_path = # $FULL_PATH/pet-mad-full-best.pt

Advanced Configuration

The interface exposes additional parameters to control uncertainty quantification and model variants. Complete details of the input file specification reside in the corresponding reference documentation.