CeraViz

Crystal structure visualization and Materials Project search tool.

Render 3D crystal structures from the Materials Project database with PyVista, complete with CrystalNN bond detection, split-bond coloring, and interactive atom inspection.

Features

• 3D crystal visualization with atoms, bonds, and unit cell wireframe
• CrystalNN bond detection with split-bond coloring per element
• Jmol/CPK color scheme for all elements
• Interactive CLI search across the Materials Project database
• Supercell expansion (arbitrary nx×ny×nz)
• Click-to-inspect atom info (element, coordinates, oxidation state)

Installation

pip install ceraviz

For Jupyter notebook support:

pip install ceraviz[jupyter]

Setup

You need a free Materials Project API key:

1. Sign up at materialsproject.org
2. Set the environment variable:

export MP_API_KEY="your_api_key_here"

Quick Start

Python API

from ceraviz import render_material

# Render a crystal structure by Materials Project ID
render_material("mp-1234")

# With supercell expansion
render_material("mp-1234", supercell=(2, 2, 2))

CLI Search

ceraviz

This launches an interactive CLI where you can:

1. Search by elements (e.g., Li,Fe)
2. Search by chemical system (e.g., Li-Fe)
3. Search with wildcards (e.g., Li-Fe-*-*)
4. Search by exact formula (e.g., Li3Fe)
5. View any result as a 3D crystal structure

Dependencies

• pymatgen — crystal structure analysis
• PyVista — 3D visualization
• mp-api — Materials Project API client
• Rich — CLI formatting

License

MIT