mat-structure-novelty

Goal

To determine whether a user-provided structure (or list of structures) has been previously reported. This is done by matching the target structure against:

1. Known polymorphs in the Materials Project (MP). MP entries contain theoretical tags, and experimental structures will overlap with the Inorganic Crystal Structure Database (ICSD).
2. Any arbitrary candidate structure(s) provided by the user.

Instructions

Step 1: Execute Direct Novelty Check

Use the match_structure.py script to perform a symmetry-aware structural comparison. The script accepts a single target CIF or an entire directory of targets to run in bulk.

Option A: Automatic Materials Project Matching (Default) If you do not pass a second argument, the script will automatically query the Materials Project API for all theoretical and experimental polymorphs corresponding to the target formulas, and match your structures against them:

# Env: base-agent
python .agents/skills/mat-structure-novelty/scripts/match_structure.py generated_cifs/ --output batch_results.json