# Materials

> Materials Science

- Skill: `zaoqu-liu/materials` (Agent Skill)
- Install (CLI): `npx skillmds@latest add zaoqu-liu/materials`
- Raw SKILL.md: https://api.skillmd.com/api/skills/zaoqu-liu/materials/raw
- Safety review: pending
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Coding & Dev Tools
- Author: zaoqu-liu (https://skillmd.com/u/zaoqu-liu)
- Updated: 2026-09-17
- Page: https://skillmd.com/skills/zaoqu-liu/materials

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# 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 (band structure, DOS)
3. Mechanical properties (elastic constants)
4. Optical properties (dielectric function)
5. Thermodynamic properties (phonon, free energy)

### Materials Screening
1. Query databases (Materials Project, AFLOW, OQMD)
2. Filter by target properties
3. DFT verification of candidates
4. 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 |