Adding New Models

How to add a new model to TorchSim

We welcome the addition of new models to torch_sim. We want easy batched simulations to be available to the whole community of MLIP developers and users.

  1. Open a PR or an issue to get feedback. We are happy to take a look, even if you haven’t finished your implementation yet.

  2. Create a new model file in torch_sim/models. It should inherit from torch_sim.models.interface.ModelInterface and torch.nn.module.

  3. Add torch_sim.models.tests.make_validate_model_outputs_test and torch_sim.models.tests.make_model_calculator_consistency_test as models tests. See any of the other model tests for examples.

  4. Update test.yml to include proper installation and testing of the relevant model.

  5. Pull the model import up to torch_sim.models by adding import to torch_sim.models.__init__.py in try except clause.

  6. Update docs/conf.py to include model in autodoc_mock_imports = [...]

Optional

  1. Write a tutorial or example showing off your model.

  2. Update the .github/workflows/docs.yml to ensure your model is being correctly included in the documentation.

We are also happy for developers to implement model interfaces in their own codebases. Steps 1 & 2 should still be followed to ensure the model implementation is compatible with the rest of TorchSim.