CatGo
AI-driven workbench for computational materials science — a 3D structure/trajectory viewer + workflow engine, installable straight from PyPI.
pip install catgo # or: uv pip install catgo
catgo # launches the app and opens it in your browser
Commands
| Command | What it does |
|---|---|
catgo |
Start the backend and open the CatGo UI in a browser |
catgo app / catgo web |
Same as bare catgo (--no-browser to skip opening one) |
catgo view POSCAR CONTCAR … |
Open structure/trajectory file(s) in the viewer (like ase gui) |
catgo serve |
Run the API/backend only (no browser) |
catgo shell |
Interactive REPL |
catgo setup |
Register the CatGo MCP server for Claude Code |
The web UI is bundled in the wheel and served same-origin by the local backend
(default http://localhost:8000), so it works offline after install.
Optional extras
pip install "catgo[analyze]" # DOS/band/COHP plotting (matplotlib, scienceplots)
pip install "catgo[ml]" # MACE ML potentials
pip install "catgo[full]" # mdtraj, h5py, scikit-learn, custodian
Prefer the native desktop app (Tauri) for the fastest 3D — see the project repository. This package is the Python/CLI + web-UI distribution.
License and citation
CatGo is licensed under AGPL-3.0-or-later. If CatGo contributes to your work, please include the acknowledgement and preferred citation below. This request is not an additional condition of the AGPL license.
This work used CatGo (https://app.catgo-ucsd.org).
Please cite CatGo using the preferred ChemRxiv DOI: 10.26434/chemrxiv.15002984/v1, and the canonical CITATION.cff. Third-party materials retain their own terms and are excluded from this license.
1 maintainer
Metadata
1 maintainer
Release files for catgo 1.4.14
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Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| catgo-1.4.14-py3-none-any.whl | Python 3 | none | any | Details for catgo-1.4.14-py3-none-any.whl |
Release files / catgo-1.4.14-py3-none-any.whl
| Download URL | catgo-1.4.14-py3-none-any.whl |
|---|---|
| Size | 38.3 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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twine/7.0.0 CPython/3.13.14
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Security for catgo 1.4.14
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