Tutorials

The tutorials give you complete, reproducible examples that you can run yourself. Each one walks through the full workflow from loading a structure to inspecting converged results.

• Basic: Si and LiF

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  Run IsolatedImpurityWorkChain on silicon and lithium fluoride, two standard benchmark systems. Covers the full DFT workflow using get_builder_from_protocol.

  Start tutorial

• MLIP force calculations (experimental)

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  Replace DFT SCF steps with ASE-compatible MLIPs (MACE, CHGNet, MatterSim) to obtain rapid supercell size estimates before committing to expensive DFT runs.

  Start tutorial