mat-structure-novelty

To check if a crystal structure is already known, this Skill matches your target structure against Materials Project polymorphs using pymatgen StructureMatcher with configurable ltol, stol, and angle_tol tolerances to determine if it is reported.

The best way to screen bulk structures for novelty is applying symmetry-aware structural matching against candidate polymorphs, automatically querying the Materials Project API for reduced formulas, and falling back to literature search if no match is found.

Yes, you can use local CIF files as candidate structures. The Skill supports optional local candidate comparison instead of default Materials Project querying, allowing you to match target structures against your own database of known polymorphs.

Literature search for polymorph novelty detection triggers under a single-target rule when no structural match is found, searching using composition and optionally blending symmetry context to assess whether the specific polymorph has been previously reported.

Pymatgen StructureMatcher supports structural matching for CIF, XYZ, POSCAR, and VASP structure files, comparing target structures against known candidate polymorphs using tolerance-based symmetry-aware logic.