Module Reference
Complete reference documentation for all CatGo modules, organized by category.
Core
| Module | Description |
|---|---|
| Structure Viewer | 3D interactive visualization of atoms, bonds, and lattices |
| File I/O | Parse and export crystal/molecular structure files |
| Lattice & Cell | Lattice parameters, coordinate transforms, cell operations |
| Bonding | Bond detection, editing, and coordination analysis |
| Settings | Configurable properties across platforms |
Crystallography
| Module | Description |
|---|---|
| Surfaces & Slabs | Miller index slab generation, vacuum layers, adsorption sites |
| Symmetry | Space group detection, Wyckoff positions, Bravais lattices |
| Supercells | Periodic cell expansion and transformation |
Electronic Structure
| Module | Description |
|---|---|
| Band Structure | Electronic band structure plotting and analysis |
| Density of States | Total and projected DOS visualization |
| COHP | Crystal orbital Hamilton populations |
MD Analysis
| Module | Description |
|---|---|
| Radial Distribution | Radial distribution functions |
| Dynamics (RMSD/RMSF) | Structural deviation metrics |
| Density Profile | Spatial density distributions |
| Hydrogen Bonds | H-bond detection and analysis |
| Clustering & PCA | Trajectory clustering and dimensionality reduction |
Dynamics & Optimization
| Module | Description |
|---|---|
| Trajectories | MD trajectory playback and streaming |
| Optimization | Structure relaxation with multiple calculators |
Analysis & Spectroscopy
| Module | Description |
|---|---|
| Spectroscopy | XRD, RDF, band structure, density of states |
| Phase Diagrams | Thermodynamic stability and convex hulls |
| Composition | Chemical formula handling and composition charts |
| Periodic Table | Interactive element explorer with property data |
Workflow
| Module | Description |
|---|---|
| Workflow Engine | Visual workflow builder and execution engine |
| Node Types | Catalog of 70+ workflow node types |
| Job Scripts | HPC job script generation (SLURM, PBS) |
| Project Dashboard | Project management and results visualization |
AI & Language
| Module | Description |
|---|---|
| Chat System | AI assistant architecture and LLM integration |
| Workflow Tools | AI-accessible workflow creation tools |
| Literature Import | Paper parsing and workflow generation |
Interaction
| Module | Description |
|---|---|
| Gesture Tracking | MediaPipe hand tracking integration |
| Voice Control | Speech-to-text and voice commands |
| Atom Art | Voice-driven atom placement |
Integrations
| Module | Description |
|---|---|
| Density Visualization | CUBE file isosurfaces and slice planes |
| Database Integration | OPTIMADE, Materials Project, PubChem search |
Server
| Module | Description |
|---|---|
| MCP Server | Model Context Protocol server |
| REST API | HTTP API for programmatic access |