ASE

Official website	How is metatomic supported?
https://ase-lib.org/	As part of the metatomic-torch package

Supported model outputs

• the energy, non-conservative forces and stress including their variants are supported and fully integrated with ASE calculator interface (i.e. ase.Atoms.get_potential_energy(), ase.Atoms.get_forces(), …);

• arbitrary outputs can be computed for any ase.Atoms using MetatomicCalculator.run_model();

How to install the code

The code is available in the metatomic-torch package, in the metatomic.torch.ase_calculator.MetatomicCalculator class.

How to use the code

See the corresponding tutorial, and API documentation of the MetatomicCalculator class.