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| <h1>🔬 MatGraph CLI</h1> | |
| <div class="subtitle">A modern CLI and GraphQL API tool for Material Science Deep Learning Pipelines, powered by Trinetra Labs.</div> | |
| <p>MatGraph CLI replaces the outdated, bloated ML implementations in materials science with a sleek, universal interface. It natively wraps the state-of-the-art <strong>M3GNet Universal Potentials</strong> developed by the Materials Virtual Lab.</p> | |
| <a href="https://pypi.org/project/matgraph-cli/" class="btn" target="_blank">View on PyPI</a> | |
| <a href="https://github.com/Himan-D/matgraph-cli" class="btn btn-github" target="_blank">GitHub Repository</a> | |
| <h2>🚀 Quick Start</h2> | |
| <p>Install via pip and set up your Materials Project API key in seconds:</p> | |
| <div class="code-block"> | |
| pip install matgraph-cli<br><br> | |
| # Persistently save your API key (No more 'export' commands!)<br> | |
| matgraph setup YOUR_MP_API_KEY | |
| </div> | |
| <h2>✨ Key Features</h2> | |
| <ul class="feature-list"> | |
| <li><strong>Thermodynamic Stability:</strong> Instantly predict Formation Energy and Band Gaps.</li> | |
| <li><strong>Structural Relaxation:</strong> Perform ASE Geometry Optimization using M3GNet.</li> | |
| <li><strong>Generative Discovery:</strong> Simulate elemental substitution (e.g., swapping Li for Na in LiFePO4) to discover stable alternatives.</li> | |
| <li><strong>X-Ray Diffraction:</strong> Simulate accurate Cu-Ka XRD patterns.</li> | |
| <li><strong>Phonon DOS:</strong> Fetch exact Phonon Density of States for thermodynamic properties.</li> | |
| <li><strong>Blazing Fast:</strong> Zero-config SQLite local caching and highly optimized lazy loading.</li> | |
| </ul> | |
| <h2>💻 Example Usage</h2> | |
| <p>Predict the properties of a material using the CLI:</p> | |
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| matgraph predict LiFePO4 --model m3gnet | |
| </div> | |
| <p>Or perform generative elemental substitution (Inverse Design):</p> | |
| <div class="code-block"> | |
| matgraph substitute LiFePO4 Li Na | |
| </div> | |
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| © 2026 Trinetra Labs. All rights reserved.<br> | |
| Built with ❤️ for the Material Science community. | |
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