ACoordAtomic Coordinate Toolkit

3D visualization and editing for atomic, molecular, and crystal structures in VS Code

Broad Format Support

Open and save common molecular, crystallographic, and simulation formats including XYZ, CIF, POSCAR, PDB, QE, STRU, SIESTA FDF, OpenMX DAT, and native .acoord.

Interactive 3D Editing

Inspect structures with a Three.js viewer, pull out atoms with a directional brush, and select, move, delete, copy, or paste atoms without leaving VS Code.

Quantum-Chemistry Ghost Centers

Parse Gaussian and ORCA dummy/ghost atoms, insert H-basis Bq centers at geometric or mass centers, and offset them along a molecular plane normal.

Crystal and Trajectory Tools

Navigate multi-frame structures, edit unit cells, display supercells, and preserve selective dynamics where the source format supports it.

Color and Measurement Workflow

Measure distances, angles, and dihedrals; manage bonds; and apply built-in or custom color schemes.

VS Code Native

Uses the Custom Editor API, normal save/dirty semantics, workspace commands, keyboard shortcuts, and extension-host parsing.

Built for Structure Editing

ACoord is designed for researchers and engineers who already keep simulation inputs and outputs in VS Code. The extension host owns parsing, bond detection, serialization, and edit history; the webview is focused on rendering and input.

Documentation Map

Start with Getting Started if you are opening your first structure.
Use File Formats to check read/write behavior.
Follow Editing Atoms for structural edits and saving behavior.
Browse Features for visualization, selection, measurement, unit cell, and color-scheme details.