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Examples

See the examples/ directory: ingest scripts, normalization, building crystal graphs, ranking, and an ASE relaxation script.

For the new workflow companion layer, the examples/lematerial/ folder shows:

  • schema inspection with MatterGraphDataset.schema_report()
  • reproducible candidate slicing with CandidateSlice.report()
  • graph export with missing-structure accounting

The cookbooks/sql/lematerial/ folder complements those examples with DuckDB-flavored SQL / EDA recipes for working with LeMaterial-style bulk tables.

The template-screening folder remains a template for YAML-driven objectives and a toy score path, not a productized workflow.

For interactive work, add Jupyter where your environment allows. The repository stays lightweight and CI-friendly with runnable .py examples first.