Visualize 3D crystal structures from CIF/XYZ files, measure bond angles, project Miller indices, and save snapshots.
Supports international standard molecular structure file formats.
Drag and drop `.cif` or `.xyz` files into CrystalSpace. The system automatically parses unit cells and atomic coordinates.
Access curated crystal structure templates (e.g., TiO2, Perovskites, Graphene, MOFs) for instant rendering.
CIF structure file for Rutile Titanium Dioxide unit cell
Detailed explanation of crystal structure 3D visualization, Miller plane slicing, and snapshot features:
| UI Element / Button Name | UI Type | Purpose & Operation Details | Recommended Value / Format |
|---|---|---|---|
Upload CIF / XYZ File | Button | Upload crystal unit cell .cif or atomic coordinate .xyz files. | Verifies correct Space Group symmetry parameters. |
Representation Mode | Dropdown Selection | Switch rendering style: Ball & Stick, Polyhedral, Wireframe, CPK Spacefill. | Polyhedral mode displays metal coordination polyhedra. |
Supercell Expansion | Input Field | Enter lattice expansion multipliers across 3 dimensions a x b x c. | Example: 2x2x2 duplicates unit cell into 8 consecutive cells. |
Miller Indices (h k l) | Input Field | Enter Miller indices triplet to render cross-section plane cutting unit cell. | Example: (1 1 0) or (0 0 1). |
Atomic Radius Scale | Input Field | Drag slider to adjust atomic sphere display diameter on canvas. | Default baseline 1.0x (100%). |
Bond Thickness | Input Field | Drag slider to adjust chemical bond cylinder diameter between atoms. | Ideal for highlighting lattice framework. |
Auto 360° Rotation | Toggle Settings | Toggle continuous automatic model rotation mode around Z axis. | Great for presentations and video recording. |
Capture Snapshot to Note | Button | Take high-definition 3D viewport photo and auto-insert into active QuickNote. | Saves attached Miller indices and supercell metadata. |
Intuitive 3D viewport navigation.
Rotate and zoom structures with mouse controls. Enter Miller indices $(hkl)$ to visualize crystal lattice plane cross-sections.
Click 2 atoms to measure bond lengths (Å), or 3 atoms to calculate bond angles (°).
Input Miller indices triplets (h k l) such as (1 1 0) or (0 0 1) in the toolbar to project crystal cleavage planes directly onto the 3D lattice.
Bridge crystal structural data into research documents.
Click **Capture Snapshot**, choose the optimal viewing angle, and save the rendering.
Your captured snapshot immediately becomes available in QuickNotes for embedding directly into reports or Lab Notebooks.