Add materials discovery evaluation metrics#717
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janosh wants to merge 7 commits into
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Port Matbench Discovery scoring and artifact schemas without coupling evaluation to model execution or bundled prediction data.
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Allow pytest framework filtering to select the imported Matbench Discovery suite.
Consolidate energy preparation and fold overlapping regression tests without changing scoring behavior.
Wrap subset metrics with a schema version and Matbench Discovery source metadata so serialized outputs can evolve safely.
ElliottKasoar
added
new benchmark
Note the schema and source version fields included in serialized evaluation output.
Route all public scoring and subset APIs through artifact masking and rounding, leaving raw helpers private.
Document parameters and return values required by the repository's numpydoc validation hook.
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Summary
Test plan
pytest -q tests/metrics/test_discovery_metrics.py(50 passed)