Gallery

A showcase of CatGo's visualization capabilities across materials science workflows.

Crystal Structures

Bulk Crystals

Diamond (C) — Classic FCC diamond cubic structure with tetrahedral bonding
Perovskite (SrTiO3) — Cubic perovskite with TiO6 octahedra, lattice vectors, and image atoms
Rocksalt (NaCl) — Ionic crystal showing alternating Na/Cl sublattices
Wurtzite (ZnO) — Hexagonal structure with polar surfaces

Complex Structures

Metal-Organic Framework (MOF-5) — Large unit cell with organic linkers and Zn4O clusters
Zeolite (MFI) — Porous silicate framework with channel system
Layered Material (MoS2) — van der Waals layered structure with Mo-S bonds

Surface Slabs

Miller Index Surfaces

Cu(111) — Close-packed FCC surface, 4-layer slab with 15 A vacuum
Fe(110) — BCC surface, common for catalysis studies
TiO2(110) Rutile — Metal oxide surface with bridging oxygen rows

Slab Cutter in Action

Cutting plane preview — Translucent planes overlaid on bulk crystal showing the (110) cut
Before and after — Bulk FCC Cu transformed into a (111) slab with vacuum
Adsorption sites — Atop, bridge, and hollow sites identified on a Pt(111) surface

Spectroscopy & Analysis

Band Structure

Si band structure — Electronic bands along high-symmetry k-path with band gap highlighted
Band structure + DOS — Side-by-side band structure and density of states for GaAs

X-Ray Diffraction

XRD pattern — Simulated powder diffraction pattern for quartz (SiO2) with peak labels

Radial Distribution Function

RDF plot — g(r) for amorphous SiO2 showing Si-O, O-O, and Si-Si pair correlations

Phase Diagrams

Binary Phase Diagram

Li-Fe-O — 2D convex hull with stable phases on the hull and unstable phases colored by energy above hull

Ternary Phase Diagram

Li-Mn-O — 3D ternary diagram with convex hull faces, stable compounds labeled

Quaternary Phase Diagram

Li-Fe-Mn-O — Interactive 3D tetrahedron with hull faces and phase stability

Density Visualization

CUBE File Isosurfaces

Benzene HOMO — Molecular orbital with positive (blue) and negative (red) lobes
Electron density — Total charge density isosurface for a Si crystal
Slice plane — 2D cross-section through electron density of a perovskite

Trajectory Playback

Molecular Dynamics

Water box MD — Trajectory playback of liquid water with energy plot
Surface diffusion — Adatom hopping on a metal surface over 1000 frames

Optimization Paths

Geometry relaxation — Structure evolving during optimization with energy convergence chart
Cell optimization — Lattice parameters changing during NPT relaxation

Composition & Periodic Table

Composition Charts

Pie chart — Elemental composition of a high-entropy alloy (HEA)
Bubble chart — Size-proportional element visualization

Interactive Periodic Table

Element explorer — Hover to see properties (atomic mass, electronegativity, electron configuration)
Heat map mode — Periodic table colored by a selected property

Multi-Platform

Desktop App (Tauri)

Native window — CatGo running as a standalone macOS/Windows/Linux app
File associations — Double-click a CIF file to open directly in CatGo

VSCode Extension

Editor integration — Structure viewer embedded in a VSCode panel alongside CIF file editing

Notebook visualization — Interactive 3D structure rendered inline in a Jupyter notebook

Display Modes

Atom Coloring

Element colors — Standard Vesta/Jmol CPK colors
Coordination number — Atoms colored by number of neighbors (viridis scale)
Wyckoff positions — Atoms colored by symmetry site

Visual Effects

Depth cueing — Fog effect for visual depth perception on a large MOF structure
Orthographic vs. perspective — Same structure in both projection modes
Dark vs. light theme — Structure viewer in both themes

To contribute screenshots or visualizations to this gallery, see the Contributing Guide.