ASE

Official website	How is metatensor supported?
https://wiki.fysik.dtu.dk/ase/	As part of the metatensor-torch package

Supported model outputs

• the energy output is 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 MetatensorCalculator.run_model();

How to install the code

The code is available in the metatensor-torch package, in the metatensor.torch.atomistic.ase_calculator.MetatensorCalculator class.

How to use the code

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