mattergraph-core

Core schema, normalization, and crystal graphs for MatterGraph — an open-source SDK for physics-aware, provenance-aware materials workflows.

What's in here

  • Schema — Material, MaterialProperty, ProvenanceRecord, CrystalStructure, SimulationJobRef. Pydantic v2 models with strict validation (extra="forbid"), designed so multiple sources can report the same property without collapsing provenance.
  • Normalization — unit conversion (energy, length, pressure, density, temperature), formula standardization, and canonical property names.
  • Crystal graphs — CrystalGraphBuilder turns a pymatgen Structure into a periodic neighbor graph with atom and edge features. Emits plain NumPy, so there is no PyG/DGL dependency.
  • Workflow layer — MatterGraphDataset and CandidateSlice: chainable, audited filters that produce reproducible, content-hashed candidate slices.
  • Scoring — a deliberately transparent Scorecard baseline (min–max normalized objectives plus hard constraints). Not a production decision engine.

Install

pip install mattergraph-core

Example

from mattergraph import MaterialStore, Scorecard

store = MaterialStore.from_demo()
scorecard = Scorecard(
    objectives={"density": "minimize", "bulk_modulus": "maximize"},
    constraints={"energy_above_hull": {"max": 0.05}},
)
print(scorecard.rank(store.materials).head())

License

Apache-2.0

Project links

Data verified by PyPI on Sep 10, 2026
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Latest release

1 maintainer

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Avatar for cyrus_moazami from gravatar.com cyrus_moazami

Credits

Author: MatterGraph contributors

GitHub Statistics

Data verified by PyPI on Sep 10, 2026
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License expression

Apache-2.0
View SPDX License List

Requires

Python >=3.10

Tags

crystal-structure dft materials-informatics materials-science pymatgen

Classifiers

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