Zaoqu-Liu/skills/materials
skills/materials/SKILL.md
# Materials Science ## Overview Computational materials science, simulation, and property prediction. ## Key Tools - **VASP**: Density functional theory (DFT) calculations - **Gaussian**: Quantum chemistry - **LAMMPS**: Molecular dynamics - **Pymatgen**: Python materials genomics - **ASE**: Atomic simulation environment - **Materials Project API**: Materials property database ## Common Workflows ### DFT Property Calculation 1. Structure optimization (VASP/Gaussian) 2. Electronic structure (b
$ install --global
skillsauthnpx skillsauth add Zaoqu-Liu/ScienceClaw skills/materialsInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
Materials Science
Overview
Computational materials science, simulation, and property prediction.
Key Tools
- VASP: Density functional theory (DFT) calculations
- Gaussian: Quantum chemistry
- LAMMPS: Molecular dynamics
- Pymatgen: Python materials genomics
- ASE: Atomic simulation environment
- Materials Project API: Materials property database
Common Workflows
DFT Property Calculation
- Structure optimization (VASP/Gaussian)
- Electronic structure (band structure, DOS)
- Mechanical properties (elastic constants)
- Optical properties (dielectric function)
- Thermodynamic properties (phonon, free energy)
Materials Screening
- Query databases (Materials Project, AFLOW, OQMD)
- Filter by target properties
- DFT verification of candidates
- Experimental validation
Machine Learning for Materials
- Crystal graph neural networks (CGCNN, MEGNet)
- Composition-based models (Magpie, Roost)
- Active learning for experimental design
- Transfer learning from large pre-trained models
Databases
| Database | Content | Access | |----------|---------|--------| | Materials Project | 150K+ inorganic materials | Free API | | AFLOW | 3.5M+ material entries | Free API | | ICSD | Crystal structures | Subscription | | COD | Open crystal structures | Free | | Citrination | Materials data platform | Free tier |
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