materials-properties
CommunityCompute materials properties with rigor.
Authorjkitchin
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill guides users through first-principles materials-property calculations, including structure relaxation, surface energies, adsorption, diffusion barriers, phonons, elastic constants, and related thermodynamic modeling.
Core Features & Use Cases
- Comprehensive property toolkit: From lattice constants and space groups to surface energies and adsorption energies.
- Workflow guidance: Structure relaxation, EOS fitting, phonon analysis, and defect calculations with best practices.
- Library integration: Interfacing ASE, Phonopy, elastic, icet, and CALPHAD tools for multi-technique workflows.
Quick Start
Ask for a basic workflow to relax a Cu bulk structure and compute its surface energy, including a slab model and energy-per-atom reference.
Dependency Matrix
Required Modules
None requiredComponents
references
💻 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: materials-properties Download link: https://github.com/jkitchin/skillz/archive/main.zip#materials-properties Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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