API reference

The atomistic machine learning models capabilities of metatensor are part of the TorchScript API, and are installed when installing the TorchScript API.

These capabilities can be used from either Python or C++. The Python API is documented below, and is part of the metatensor.torch.atomistic module.

• Systems
• Models
• Atomic Simulation Environment (ASE) integration

C++ API reference

The C++ API can be accessed by including <metatensor/torch/atomistic.hpp>.

• C++ API reference