psi-fetch-struct
CommunityFetch crystal structures from Materials Project
Education & Research#mp-api#structure-search#materials-project#pymatgen#cif#crystal-structure#monolayer
AuthorBryceByeongchan
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Quickly locate and retrieve crystal structure files (CIF) from the Materials Project, removing manual API queries and post-processing steps needed to obtain bulk, monolayer, or bilayer structures for computational workflows.
Core Features & Use Cases
- Direct MP ID retrieval: Download a structure by Materials Project ID and save a CIF with a polymorph-aware filename.
- Formula and natural-language search: Search by chemical formula or short natural-language queries with heuristics for dimensionality, crystal system, and polymorph hints.
- Layer extraction: Automatically extract monolayer or bilayer geometries from bulk structures using gap-based z-clustering and add vacuum for 2D calculations.
- Use Case: Materials researchers can search for "WS2 2H monolayer", pick a candidate by energy-above-hull, and produce a ready-to-run monolayer CIF file for DFT input generation.
Quick Start
Ask psi-fetch-struct to fetch the monolayer CIF for WS2 and save it to ./structures.
Dependency Matrix
Required Modules
pymatgenmp-apinumpy
Components
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: psi-fetch-struct Download link: https://github.com/BryceByeongchan/psi-skills/archive/main.zip#psi-fetch-struct Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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