Explore datasets in VS Code

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 and open the demo

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 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.

Browse and filter records

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.

Inspect related structures

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.

Find records through plots

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.

Modify files safely

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.

Recreate the dataset

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.