├── .github └── workflows │ ├── doctest.yaml │ ├── pre-comit.yaml │ ├── publish.yaml │ └── pytest.yaml ├── .gitignore ├── .gitmodules ├── .pre-commit-config.yaml ├── .python-version ├── .readthedocs.yaml ├── .vscode └── settings.json ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── docs ├── Makefile └── source │ ├── _static │ ├── .gitignore │ ├── mlflow_compare.png │ ├── mlipx-dark.svg │ ├── mlipx-favicon.svg │ ├── mlipx-light.svg │ ├── quickstart_zndraw.png │ ├── zndraw_compare.png │ └── zndraw_render.png │ ├── abc.rst │ ├── authors.rst │ ├── build_graph.rst │ ├── concept.rst │ ├── concept │ ├── data.rst │ ├── distributed.rst │ ├── metrics.rst │ ├── models.rst │ ├── recipes.rst │ ├── zndraw.rst │ └── zntrack.rst │ ├── conf.py │ ├── contributing.rst │ ├── glossary.rst │ ├── hub.rst │ ├── index.rst │ ├── installation.rst │ ├── nodes.rst │ ├── notebooks │ ├── combine.ipynb │ └── structure_relaxation.ipynb │ ├── quickstart.rst │ ├── quickstart │ ├── cli.rst │ └── python.rst │ ├── recipes.rst │ ├── recipes │ ├── adsorption.rst │ ├── co_splitting.rst │ ├── energy_and_forces.rst │ ├── energy_volume.rst │ ├── homonuclear_diatomics.rst │ ├── invariances.rst │ ├── md.rst │ ├── neb.rst │ ├── phase_diagram.rst │ ├── pourbaix_diagram.rst │ ├── relax.rst │ └── vibrational_analysis.rst │ └── references.bib ├── mlipx ├── __init__.py ├── __init__.pyi ├── abc.py ├── benchmark │ ├── __init__.py │ ├── elements.py │ ├── file.py │ └── main.py ├── cli │ ├── __init__.py │ └── main.py ├── doc_utils.py ├── entrypoints.py ├── models.py ├── nodes │ ├── __init__.py │ ├── adsorption.py │ ├── apply_calculator.py │ ├── autowte.py │ ├── co_splitting.py │ ├── compare_calculator.py │ ├── diatomics.py │ ├── energy_volume.py │ ├── evaluate_calculator.py │ ├── filter_dataset.py │ ├── formation_energy.py │ ├── generic_ase.py │ ├── invariances.py │ ├── io.py │ ├── modifier.py │ ├── molecular_dynamics.py │ ├── mp_api.py │ ├── nebs.py │ ├── observer.py │ ├── orca.py │ ├── phase_diagram.py │ ├── pourbaix_diagram.py │ ├── rattle.py │ ├── smiles.py │ ├── structure_optimization.py │ ├── updated_frames.py │ └── vibrational_analysis.py ├── project.py ├── recipes │ ├── README.md │ ├── __init__.py │ ├── adsorption.py.jinja2 │ ├── co_splitting.py.jinja2 │ ├── energy_volume.py.jinja2 │ ├── homonuclear_diatomics.py.jinja2 │ ├── invariances.py.jinja2 │ ├── main.py │ ├── md.py.jinja2 │ ├── metrics.py │ ├── models.py.jinja2 │ ├── neb.py │ ├── phase_diagram.py.jinja2 │ ├── pourbaix_diagram.py.jinja2 │ ├── relax.py.jinja2 │ └── vibrational_analysis.py.jinja2 ├── spec │ ├── __init__.py │ ├── compare.py │ ├── datasets-schema.json │ ├── datasets.yaml │ ├── mlips-schema.json │ ├── mlips.yaml │ └── spec.py ├── utils.py └── version.py ├── pyproject.toml ├── tests ├── conftest.py ├── test_relax_compare.py └── test_spec.py └── uv.lock /.github/workflows/doctest.yaml: -------------------------------------------------------------------------------- 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