MolVis — Molecular Visualization for VSCode

Interactive 3D molecular viewer directly inside VSCode. Open PDB, XYZ, or LAMMPS files and explore structures with GPU-accelerated rendering.

Features

Open .pdb, .xyz, .data files as interactive 3D views
Multi-frame trajectory playback for XYZ files
Zarr directory support for large simulation trajectories
Three representations: Ball & Stick, Spacefill, Stick
Simulation box wireframe with color/thickness controls
Modifier pipeline: hide hydrogens, color by property, slice, expression selection
Drag-and-drop file loading onto any MolVis canvas

Format	Extension	Notes
PDB	`.pdb`	Protein Data Bank, CRYST1 box support
XYZ	`.xyz`	ExtXYZ, multi-frame trajectory
LAMMPS data	`.data`	LAMMPS data format
LAMMPS dump	`.dump`, `.lammpstrj`	LAMMPS trajectory dump
Zarr	`.zarr`	Directory-based binary trajectory

Or use the command palette: MolVis: Quick View for a side-by-side preview.

Command	Description
`MolVis: Quick View`	Side-by-side preview panel
`MolVis: Open Editor`	Full MolVis editor workspace
`MolVis: Reload`	Reload the active webview

{
  "molvis.config": {
    "useRightHandedSystem": true,
    "canvas": { "antialias": true }
  }
}

{
  "molvis.settings": {
    "grid": { "enabled": true, "size": 100, "opacity": 0.3 },
    "graphics": { "fxaa": true, "hardwareScaling": 1.0 }
  }
}

# From monorepo root
npm install
npm run build:all

# Launch extension dev host
# Open vsc-ext/ in VSCode, press F5

# Tests
npm run test:vsc-ext

Automated via GitHub Actions on tag push:

git tag v0.0.2
git push origin v0.0.2

Requires VSCE_PAT and OVSX_PAT secrets configured in the GitHub repo.

Manual publish:

cd vsc-ext
npx vsce publish --no-dependencies
npx ovsx publish --no-dependencies

BSD-3-Clause