mat-structure-novelty
OfficialIdentify whether structures are already known.
Education & Research#literature search#pymatgen#materials project#novelty detection#crystal structure#structural matching#polymorphs
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill helps you determine whether a user-provided crystal structure is already reported by matching it against known polymorphs or by checking relevant literature when no structural match is found.
Core Features & Use Cases
- Symmetry-aware structural matching: Compares target CIF/XYZ/POSCAR/VASP structures against Materials Project or local candidate structures using tolerance-based StructureMatcher logic.
- Materials Project polymorph discovery: Automatically queries MP for candidate structures for the reduced formulas present in your targets, then tests structural fit.
- Literature fallback for novel cases: If no match is found (and under the Skill’s single-target rule), searches literature using only composition and optionally blends in symmetry context to assess whether the polymorph has been reported.
Quick Start
Run the Skill to compare a CIF against Materials Project and get a match-or-novelty report by executing it with your structure file as the only required input.
Dependency Matrix
Required Modules
pymatgenasemp_apiargparsejsonpathlib
Components
scripts
💻 Claude Code Installation
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Please help me install this Skill: Name: mat-structure-novelty Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#mat-structure-novelty Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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