Query materials data from AFLOW and Materials Project databases.
npx skills add https://github.com/jkitchin/skillz --skill materials-databases
Please help me install this Agent Skill. Skill: materials-databases Source: https://github.com/jkitchin/skillz/tree/main/skills/research/materials-databases Command: npx skills add https://github.com/jkitchin/skillz --skill materials-databases
This Skill helps researchers quickly access and compare materials data across MP and AFLOW, enabling structure retrieval, property queries, and cross-database comparisons without leaving the chat.
Ask to fetch a structure for mp-149 and save as CIF or search for materials with band gaps between 2-3 eV.
High-intent search queries and answers about installing and using this skill.
You can query Materials Project and AFLOW by formula, elements, or properties, then download structures in CIF, POSCAR, or JSON formats. The Skill uses mp-api and AFLOW AFLUX interfaces to retrieve and export data without manual database navigation.
Yes. Screen materials by property ranges—such as band gaps between 2–3 eV or formation energy thresholds—across MP and AFLOW. Query results are filterable by formula, elements, and thermodynamic stability metrics.
Cross-database comparison queries return band gaps, formation energies, and stability data in unified formats. Retrieve the same material identifier or search by composition to align results across both databases and identify property discrepancies.
Materials Project queries via mp-api typically require an API key for full access. AFLOW AFLUX queries are available without authentication. Check dataset documentation for rate limits and authentication requirements.
Yes. Fetch structures by MP ID (e.g., mp-149) directly and export as CIF, POSCAR, or JSON. The Skill maps identifier queries to Materials Project records and returns structure data in your chosen format.
Structures export as CIF, POSCAR, or JSON with configurable field selection. Format choice depends on downstream analysis requirements—POSCAR for simulation, CIF for crystallographic databases, JSON for programmatic access.
jkitchinAnalyze, transform, and integrate crystal structures with pymatgen workflows.
jaechang-hitsAnalyze crystal structures and query DFT properties via the Materials Project API.
dralkhAnalyze crystal structures and materials data using pymatgen.
Hongyu-yuQuery crystal structures and thermodynamic data from AFLOW and Materials Project APIs.
