MatterViz VSCode Extension

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.)
Visualization Modes: Ball-and-stick, space-filling, wireframe representations
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 such as .traj, .h5, .hdf5, .xyz.gz, etc.

⚙️ Configuration & Customization

MatterViz provides extensive customization options through VSCode settings. Access these via:

Settings UI: File → Preferences → Settings → Search for "MatterViz"
JSON Settings: Ctrl+Shift+P → "Preferences: Open Settings (JSON)"

Common Configuration Scenarios

🎨 Visual Appearance

{
  "matterviz.color_scheme": "Jmol",
  "matterviz.background_color": "#ffffff",
  "matterviz.background_opacity": 0.8,
  "matterviz.structure.show_image_atoms": true,
  "matterviz.structure.atom_radius": 1.2,
  "matterviz.structure.bond_thickness": 0.8
}

🎬 Trajectory Playback

{
  "matterviz.trajectory.auto_play": true,
  "matterviz.trajectory.fps": 10,
  "matterviz.trajectory.display_mode": "structure+scatter",
  "matterviz.trajectory.show_controls": true
}

📊 Plot Customization

{
  "matterviz.trajectory.scatter_point_size": 5,
  "matterviz.trajectory.scatter_line_width": 3,
  "matterviz.trajectory.plot_grid_lines": true,
  "matterviz.trajectory.scatter_show_legend": true
}

🔧 Performance Optimization

{
  "matterviz.trajectory.chunk_size": 500,
  "matterviz.trajectory.bin_file_threshold": 10485760,
  "matterviz.structure.sphere_segments": 16
}

Setting Categories

Category	Description	Example Settings
General	Global appearance and behavior	`color_scheme`, `background_color`
Structure	3D structure visualization	`atom_radius`, `bond_thickness`, `show_cell`, `lighting`, `show_image_atoms`
Trajectory	Animation and playback controls	`fps`, `auto_play`, `display_mode`, `show_controls`
Plots	Scatter plots and histograms	`scatter_point_size`, `plot_grid_lines`, `auto_fit_range`
Performance	Memory and processing options	`chunk_size`, `use_indexing`, `sphere_segments`

Pro Tips

Reset to defaults: Remove custom settings from your JSON config
Project-specific settings: Use workspace settings (.vscode/settings.json) for per-project customization
Theme integration: MatterViz automatically adapts to your VSCode color theme
Performance: Reduce sphere_segments for better performance with large structures

⌨️ Keyboard Shortcuts

Ctrl+Shift+V / Cmd+Shift+V → Render structure/trajectory with MatterViz

📄 License

This extension is MIT-Licensed.

✅ MatterViz Web: matterviz.janosh.dev
✅ pymatviz: Jupyter/Marimo extension for Python notebooks. Read about widgets in pymatviz readme for details.

🤝 Contributing

We welcome contributions! Please see our Contributing Guide for details.

🛠️ Development

git clone https://github.com/janosh/matterviz
cd matterviz/extensions/vscode
pnpm install
pnpm build
vsce package

MatterViz

Janosh