Materials Science
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Then ask your AI: use the Materials Science skill
What this skill tells your AI
The instructions your AI receives, as published by zaoqu-liu/scienceclaw in skills/materials/SKILL.md and read by ahel’s review.
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 |
Signals
- GitHub stars
- 60
- Forks
- 14
- Last commit
- Mar 2026
Advanced
- Catalog kind
- skill
- Gateway key
materials-zaoqu-liu- Source
- github.com/zaoqu-liu/scienceclaw