Atomic Coordinate Toolkit for visualizing and editing atomic structures inside VS Code.
Features
3D viewer (Three.js) with selection, measurement, and basic editing.
Projection toggle (orthographic/perspective).
Lattice editor (a/b/c + alpha/beta/gamma) with optional atom scaling.
Supercell display with periodic bonds.
Center atoms to unit cell (with confirmation).
Manual and auto scaling for atom size and scene scale.
Format conversion through Save As.
Supported Formats
Input and output:
XYZ
CIF
POSCAR / VASP (Selective dynamics preserved via fixed flags).
PDB (basic CRYST1 + ATOM/HETATM)
Gaussian input (.gjf)
ORCA input (.inp)
ABACUS STRU (.stru)
Notes
extxyz: comment line may include Lattice="..." and Properties=species:S:1:pos:R:3.
POSCAR: fixed atoms are written as F F F in Selective dynamics.
STRU: fixed atoms are written as 0 0 0 and free atoms 1 1 1.
ORCA export uses the default header:
! B3LYP D3 def2-SVP
%maxcore 8192
%pal nprocs 8 end
GJF export uses:
#P
blank line
Gaussian input
Usage
Open a supported structure file.
Click the preview icon in the editor title (or run ACoord: Open Structure Editor).
Edit atoms in the 3D view and side panel.
Use Save or Save As from the toolbar.
Basic Operations
Select atoms: click an atom in the canvas or the atom list.
Multi-select: Ctrl or Cmd click to add/remove.
Move atoms: Shift drag selected atoms in the canvas.
Box select: Shift drag in empty space to select multiple atoms in screen space.
Rotate selection: pick axis (X/Y/Z) and move the angle slider (0-360).
Change element: use the Change Element panel and Apply to Selected.
Add or delete atoms: use the Add Atom panel or Delete button.
Measure: select 2 atoms for bond length, 3 atoms for bond angle.
Adjust Distance: select at least two atoms; the last selected is the reference, and the rest move together along the reference-to-nearest-adsorbate direction to the target distance.
Scale: enable Auto scale or adjust Manual scale and Atom size.
