AtomView

AtomView is a lightweight atomic structure viewer inside Visual Studio Code.

Designed for computational materials and atomistic simulation workflows, AtomView provides fast in-editor visualization with automatic live updates as input files are modified.

The goal is not to replace full-featured visualization tools such as VESTA, GaussView, or VMD, but to provide a lightweight utility for rapid inspection, debugging, and sanity checking directly inside VS Code.

Installation

Install directly from the VS Marketplace: AtomView on VS Marketplace

Features

• Visualization of VASP structures (POSCAR, CONTCAR, .vasp) and trajectories (XDATCAR) with frame navigation and playback controls
• Visualization of SIESTA (.fdf) structures
• Visualization of Quantum ESPRESSO (.in) structures
• Visualization of Gaussian (.gjf) structures
• Independent previews for different files
• Automatic live refresh on file changes
• Atom hover inspection with coordinate and constraint information
• Highlighting for constrained atoms
• Bond rendering using element-specific distance cutoffs
• Lightweight workflow-oriented design

Format-Specific Notes

VASP

• Supports POSCAR, CONTCAR, XDATCAR, and .vasp
• Supports multi-frame trajectory playback for XDATCAR and stacked .vasp files
• Files are recognized when their names contain POSCAR, CONTCAR, or XDATCAR (case-insensitive)
• Supports coordinate constraints (Selective Dynamics)

SIESTA (.fdf)

• Supports both Z-matrix and Cartesian/fractional coordinates
• Shows Z-matrix geometry (distance/angle/torsion) labels and constraint status on hover
• Supports Cartesian/fractional constraints defined through Geometry.Constraints
• Cartesian/fractional constraints that do not act on individual atoms (center, rigid, molecule, rigid-max, molecule-max, cell-angle, cell-vector, stress, routine) are not currently visualized

Quantum ESPRESSO (.in)

• Nonzero ibrav values are not currently supported; explicit CELL_PARAMETERS are required
• Space-group expansion (crystal_sg) is not currently supported; all atoms must be explicitly listed in ATOMIC_POSITIONS
• Supports coordinate constraints (if_pos)

Gaussian (.gjf)

• Supports Cartesian, Z-matrix, and mixed-coordinate input
• Shows Z-matrix geometry (distance/angle/torsion) labels and constraint status on hover
• Supports freeze-code coordinate constraints
• Supports periodic translation vectors (TV)
• Dummy atoms are hidden; ghost atoms are shown and identified on hover
• The alternate two-angle Z-matrix format is not supported
• Trailing atom indices, MM atom types, charges, isotopes, fragments, and other parameters are ignored for visualization
• Explicit connectivity information is not used for bond generation

Planned Features

• Expanded support and feature coverage for currently supported formats
• Additional structure format support (.cif, .xyz, etc.)

Release Notes

0.4.1

• Added Z-matrix geometry (distance/angle/torsion) labels and constraint status on hover

0.4.0

• Added SIESTA and Gaussian Z-matrix support
• Added Gaussian dummy and ghost atoms support

0.3.3

• Added support for multiple independent preview windows
• Improved viewer performance
• Improved loading and playback of long trajectories
• Fixed various minor parsing issues

0.3.2

• Minor fix for SIESTA parser

0.3.1

• Added support for SIESTA Geometry.Constraints coordinate constraints

0.3.0

• Added SIESTA (.fdf) support
• Added Quantum ESPRESSO (.in) support
• Added limited Gaussian (.gjf) support

0.2.1

• Added VASP trajectory (XDATCAR) support with playback and frame controls
• Added lattice-axis viewer and camera alignment tools
• Improved rendering and trajectory performance

0.1.2

• Improved bond rendering behavior

0.1.1

• Initial release

License

This project is licensed under the MIT License.