This toolkit provides a comprehensive suite of interactive visualizations for materials informatics, targeting researchers and engineers working with materials data. It simplifies the exploration and communication of complex material properties and structures through a unified, Plotly-based interface.

How It Works

The library leverages Plotly for interactive 2D and 3D visualizations, offering a consistent and user-friendly experience across various material science data types. It integrates seamlessly with popular materials science libraries like pymatgen and ASE, providing specialized functions for periodic table representations, phonon band structures, composition clustering, and structural visualizations.

Quick Start & Requirements

• Install via pip: pip install pymatviz
• Python 3.11+ required.
• Optional extras available, e.g., pip install 'pymatviz[brillouin]'.
• See examples/ for Jupyter notebooks.

Highlighted Details

• Interactive periodic table visualizations (heatmaps, scatter plots, histograms) with Plotly.
• Composition clustering using various embedding and dimensionality reduction techniques.
• Interactive 3D structure, trajectory, and composition widgets for Jupyter, Marimo, and VSCode notebooks via anywidget and MatterViz.
• Specialized plots for phonon band structures and densities of states, X-ray diffraction patterns, radial distribution functions, and coordination histograms.
• Tools for visualizing chemical system relationships (sunburst, treemaps) and data distributions (rainclouds, histograms, scatter plots).

Maintenance & Community

The project is actively maintained by Janosh Riebesell and collaborators. It has a growing user base, evidenced by numerous papers citing its use. Links to citation information and a list of papers using the library are available.

Licensing & Compatibility

The project is distributed under the MIT License, permitting commercial use and integration with closed-source projects.

Limitations & Caveats

The project has deprecated its matplotlib-based functions in favor of Plotly. Structure clustering is listed on the roadmap but has no estimated completion date.