ceraviz 0.1.1

Crystal structure visualization and Materials Project search tool

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