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<h1 align="center">
  <img src="desktop/logo.png" alt="CatGo Logo" width="120"><br>
  CatGo
</h1>

<p align="center">
  <strong>AI-driven workbench for computational materials science.</strong>
</p>

<p align="center">
  <a href="readme.zh.md">简体中文</a>
</p>

<p align="center">

[![Tests](https://github.com/Hello-QM/catgo-LRG/actions/workflows/test.yml/badge.svg)](https://github.com/Hello-QM/catgo-LRG/actions/workflows/test.yml)
[![License: AGPL v3+](https://img.shields.io/badge/license-AGPL--3.0--or--later-blue.svg)](license)
[![DOI](https://img.shields.io/badge/DOI-10.5281%2Fzenodo.19709425-blue)](https://doi.org/10.5281/zenodo.19709425)

</p>

CatGo is a desktop application that combines an interactive 3D structure viewer, a natural-language AI assistant (**CatBot**), a visual DAG **workflow engine**, and **HPC integration** into a single tool. It is designed for catalysis and surface-science research — building slabs and adsorbates, generating DFT/MD/ML inputs, submitting and monitoring jobs on remote clusters, and post-processing the results — all from one window.

> CatGo draws on **[MatterViz](https://github.com/janosh/matterviz)** by [Janosh Riebesell](https://github.com/janosh) for inspiration: the 3D structure viewer, periodic table, and several core UI components originate from MatterViz, though they have been substantially modified in CatGo. On top of that foundation, CatGo adds the catalysis pipeline, workflow engine, HPC integration, CatBot, and plugin system. We are deeply grateful for the original work.

<p align="center">
  <img src="static/catgo-viewer.png" alt="CatGo 3D structure viewer — Si40Bi4Te8H292C100 with bonds, lattice axes, and composition badges" width="780">
</p>

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## 🔗 Links

|                                         |                                                  |
| --------------------------------------- | ------------------------------------------------ |
| **Web app** — try instantly, no install | <https://app.catgo-ucsd.org>                     |
| **Tutorial / Docs**                     | <https://docs.catgo-ucsd.org>                    |
| **Downloads** — prebuilt editions       | <https://github.com/Hello-QM/catgo-LRG/releases> |
| **Source**                              | <https://github.com/Hello-QM/catgo-LRG>          |
| **Forum** — questions & discussion      | <https://groups.google.com/g/catgo_official>     |

### Community

Scan to join the CatGo QQ group:

<img src="static/qr-qq-group.jpg" alt="CatGo QQ group QR code" width="200">

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## ✨ Features

| Area                       | Capability                                                                                                                                                                                                         |
| -------------------------- | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ |
| **3D Viewer**              | Crystals · molecules · surfaces · trajectories · PBC image atoms · bond rendering across cell boundaries · selectable polyhedra · per-element / per-site colour overrides · light, dark, white, black themes       |
| **CatBot**                 | Natural-language structure operations and workflow authoring via Claude, Codex, Gemini, or OpenAI                                                                                                                  |
| **Workflow**               | DAG editor for chained calculations (opt → SP → DOS / NEB / MD / slow-growth …) with one-click stock-recipe Quick-Build (HER, OER, ORR, NRR, CO₂RR, NEB, slow-growth, DOS)                                         |
| **HPC**                    | SSH terminal, file browser, job submit and monitor, OTP + jump-host + SOCKS5                                                                                                                                       |
| **DFT inputs**             | Native: VASP, Quantum ESPRESSO, LAMMPS, CP2K, ORCA. CatBot-drafted only (skill text, no workflow node executor): GPAW, ABINIT, SIESTA, DFTB+, Gaussian                                                             |
| **ML potentials**          | MACE (incl. mace_mp foundation), CHGNet, M3GNet (via matgl)                                                                                                                                                        |
| **Other fast calculators** | EMT (effective-medium theory), xTB / GFN-xTB (semi-empirical tight-binding via tblite + xtb-CLI)                                                                                                                   |
| **Analysis**               | DOS / PDOS, band structure, COHP / ICOHP, d-band centre, charge-density cube isosurface, volcano plots, Gibbs free-energy corrections, Bader-charge label overlay (reads pre-computed values from site properties) |
| **Cata

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