CatGoAI-Driven Workbench for Computational Materials Science

Build structures, run workflows, and chat with CatBot — all from one window.

3D Structure Viewer

Interactive visualization of crystals, molecules, and surfaces with bonds, lattice vectors, and periodic images.

Generate slabs from Miller indices, add vacuum layers, and locate adsorption sites for catalysis workflows.

Geometry relaxation with EMT, xTB, MACE, CHGNet, M3GNet, and UFF calculators — local or server-side.

XRD patterns, radial distribution functions, band structure, density of states, and phase diagrams.

Parse and export CIF, POSCAR, XYZ, EXTXYZ, HDF5, CUBE, and compressed archives out of the box.

Search structures from OPTIMADE, Materials Project, and PubChem directly within the app.

Resource	Description
Overview	Architecture, tech stack, and module index
Tutorials	Step-by-step workflow guides
Module Reference	API docs for all modules
Tips & Tricks	Keyboard shortcuts and power-user tips
FAQ	Troubleshooting and common questions
Changelog	Version history and release notes