🔬 MatGraph CLI

A modern CLI and GraphQL API tool for Material Science Deep Learning Pipelines, powered by Trinetra Labs.

MatGraph CLI replaces the outdated, bloated ML implementations in materials science with a sleek, universal interface. It natively wraps the state-of-the-art M3GNet Universal Potentials developed by the Materials Virtual Lab.

View on PyPI GitHub Repository

🚀 Quick Start

Install via pip and set up your Materials Project API key in seconds:

        pip install matgraph-cli

        # Persistently save your API key (No more 'export' commands!)

        matgraph setup YOUR_MP_API_KEY

✨ Key Features

Thermodynamic Stability: Instantly predict Formation Energy and Band Gaps.
Structural Relaxation: Perform ASE Geometry Optimization using M3GNet.
Generative Discovery: Simulate elemental substitution (e.g., swapping Li for Na in LiFePO4) to discover stable alternatives.
X-Ray Diffraction: Simulate accurate Cu-Ka XRD patterns.
Phonon DOS: Fetch exact Phonon Density of States for thermodynamic properties.
Blazing Fast: Zero-config SQLite local caching and highly optimized lazy loading.

💻 Example Usage

Predict the properties of a material using the CLI:

matgraph predict LiFePO4 --model m3gnet

Or perform generative elemental substitution (Inverse Design):

matgraph substitute LiFePO4 Li Na