Converting Systems to ASE

Some machine learning models might train on ase.Atoms objects. This module provides a function to convert a metatomic.torch.System object to an ase.Atoms object.

metatrain.utils.data.system_to_ase.system_to_ase(system: System) → Atoms

Converts a metatomic.torch.System to an ase.Atoms object. This will discard any neighbor lists attached to the System.

Parameters:

system (System) – The system to convert.

Returns:

The system as an ase.Atoms object.

Return type:

Atoms