The Atompack viewer opens .atp files inside VS Code. Move from a table of records to
atomic structures, inspect related records as groups, and use plots to select records
for further analysis in Python.
Compare the members of one metal-series group with synchronized cameras.
Install Atompack Viewer from the Visual Studio Marketplace, or run:
code --install-extension Ramlaoui.atompack-vscode
On Remote SSH, WSL, or Dev Containers, install it into the remote workspace so the reader runs next to your files. The extension README lists the supported platforms.
Download :download:`catalysis-demo.atp <_static/data/catalysis-demo.atp>`, open it in VS Code, and select Atompack Viewer with Reopen Editor With… if the binary-file notice appears. The Overview tab reports 845 records and four groupings.
Note
This small demonstration dataset uses ASE-built metal surfaces and illustrative adsorption geometries. All energies and forces are synthetic; they are not DFT results and should not be used for scientific conclusions or model training.
Select Records to see record numbers, compositions, energies, and custom properties. Click a row to inspect its structure and metadata. To find CO on copper with an illustrative adsorption energy below -1, enter:
formula = COCu27, adsorption_energy < -1
This selects 11 records. copy # copies their record numbers in table order as a
Python list, ready for db.get_molecules(indices).
Composition and property filters connect the record table to a 3D preview.
In Groups, choose adsorption and filter metal to Cu and adsorbate to
CO. The 20 matching groups each link an adsorbed structure, its clean slab,
and a gas reference. Select group 240 for the unstrained, on-top example.
Role labels preserve the relationship between the three records.
Choose metal_series and double-click group 0 to open the six-metal comparison
shown above. With sync cameras on, rotating, panning, or zooming one pane moves the
others; each pane stays framed on its own structure, so a slab and its gas molecule remain
comparable. Reset view reframes every pane. Other groupings provide 150 site_comparison groups and 30 ordered
relaxation trajectories of seven frames each.
In Plots, choose scatter, set x to adsorption_energy and y to fmax.
The 600 adsorption structures have both values. Drag a box to zoom, then click a
record in the list or a point to see its structure. Open in Records carries the
visible bounds and sort order into the paginated record table.
A zoomed region links the property plot, record list, and selected structure.
The viewer reads files through a memory map in a separate process. If a file is overwritten or truncated while open, only that process stops: pending requests report the error, and VS Code keeps running. Reopen the file to see its new contents.
The generator is examples/vscode_demo.py in the repository. With the local Python
package built, run from atompack-py:
uv run --no-sync --with ase==3.26.0 python ../examples/vscode_demo.py
The generator uses seed 20260930, six metals, five adsorbates, four sites, and five
in-plane strains. It writes the downloadable dataset used by these screenshots.