MatterViz offers a VSCode extension for rendering crystal structures and molecular dynamics (MD) or geometry optimization trajectories directly in the editor to speed up typical materials science/computational chemistry workflows.
✨ Features
🔬 Structure Visualization
Crystal Structures: Visualize CIF, POSCAR, VASP, and other crystallographic formats
Molecular Systems: Display XYZ, JSON, and YAML molecular structures
Interactive 3D Viewer: Rotate, zoom, and explore structures with intuitive controls
Atomic Properties: View element information, bonding, and structural details
🎬 Trajectory Analysis
MD Trajectories: Animate and analyze molecular dynamics simulations
Multi-format Support: Handle TRAJ, ExtXYZ, HDF5, and compressed formats
Playback Controls: Navigate through trajectory frames with timeline controls
Frame Analysis: Extract and analyze individual frames from trajectories
🎨 Customization
Color Schemes: Multiple built-in color schemes (Jmol, VESTA, Alloy, Pastel, etc.)
Export Options: Save visualizations to PNG or export structure data to ASE XYZ and pymatgen JSON
🚀 Installation
Search for "MatterViz" in the VS Code Extensions marketplace.
📋 Usage
Quick Start
Open a structure file in VS Code (.cif, .poscar, .xyz, .json, etc.)
Right-click in the explorer or editor
Select "Render with MatterViz" from the context menu
Or use the keyboard shortcut: Ctrl+Shift+V (Windows/Linux) / Cmd+Shift+V (Mac)
Supported File Formats
Structure Files
CIF - Crystallographic Information Files
POSCAR/CONTCAR - VASP structure files
XYZ/ExtXYZ - Standard molecular coordinate formats
JSON - JSON-formatted structure data
YAML/YML - YAML structure definitions
Trajectory Files
TRAJ - ASE trajectory files
ExtXYZ - Extended XYZ trajectories
HDF5/H5 - torch-sim HDF5 trajectory formats
JSON - pymatgen JSON trajectory formats
Compressed files - .gz compressed versions of above
Custom Editor Integration
MatterViz automatically registers as a custom editor for trajectory files (.traj, .h5, .hdf5, .gz), providing seamless integration with VS Code's editor system.
⌨️ Keyboard Shortcuts
Shortcut
Action
Ctrl+Shift+V / Cmd+Shift+V
Render structure with MatterViz
🛠️ Development
This extension is built with:
TypeScript - Main extension logic
Svelte 5 - Modern reactive webview components
Vite - Fast build tooling
Three.js - 3D visualization engine
Building from Source
cd extensions/vscode
pnpm install
pnpm build
vsce package
🤝 Contributing
We welcome contributions! Please see our Contributing Guide for details.
