CrystalForge · Crystal Structure Discovery

CrystalForge

Crystal Structure Discovery Platform

Initializing crystallography engine…

🔬 Getting Started

Build your first crystal in 3 steps. Click the ⚛ button next to any site to open the periodic table.

Choose lattice type & space group

Pick elements via periodic table

Click ⬡ Build Structure

⬡Crystal System

Lattice Type

Space Group

Lattice Parameters

a (Å)

b (Å)

c (Å)

α (°)

β (°)

γ (°)

Cubic V = 66.30 Å³

Element Assignment

⊡Quick Load Prototypes

Instantly load a common crystal structure:

⌖Manual Atom Entry

Format: Symbol x y z with values 0–1

Format: Symbol x y z in Ångströms

◎

AI Structure Prediction

Discover stable crystal phases from composition using machine-learning interatomic potentials.

In Development

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Structure Analysis

Symmetry analysis, Voronoi tessellation, and electronic structure properties.

In Development

📂Import File

Drop or browse a structure file

📄

Drop file here or click to browse

CIF · POSCAR · XYZ · LMP · JSON

🔬Materials Project Explorer

Search by formula, element, or mp-id. Results load instantly from the MP REST API.

API Key ?Get a free key at next.materialsproject.org → Dashboard → API Keys. Stored in browser only.

📋Paste Raw Text

Format

⊞Supercell Builder

Replicate the current unit cell along each lattice vector. Requires a loaded structure.

Repetitions (na × nb × nc)

— Load a structure first —

Supercell replaces the current structure. Export before building to save the original.

⬜Slab Generator

Cut a surface slab from the current bulk structure. Vacuum layer added along the surface normal.

Miller Index (h k l)

Slab layers

Vacuum (Å)

Symmetric slab (mirror termination)

Surface normal points along +Z after generation. Periodic in X and Y.

▶Send Structure To…

Choose a simulation engine and output format. The structure file will be downloaded and pre-configured input files generated.

⚡ DFT — Density Functional Theory

🔄 MD — Molecular Dynamics

🎲 Monte Carlo

📊 Visualization & Analysis

↓Export Structure

File Format

Use exported files with VASP, Quantum ESPRESSO, LAMMPS, or VESTA.

📷Screenshot

Background

Downloads a 2× resolution PNG of the 3D view.

⬡

No structure loaded

Choose a lattice, assign elements, and click ⬡ Build — or quick-load a preset

SG— ·N0 ·V— Å³

a— ·b— ·c—

Drag Rotate

Scroll Zoom

Right-drag Pan

Click atom Inspect

Space Group

—

Formula

—

Volume (Å³)

—

Density g/cm³

—

Crystal System

—

📈

No optimization data

Energy trajectory appears after running a structure search

🔢

Coordination Numbers

Build a structure to compute coordination.

📐

Angular Distribution

Build a structure to compute ADF.

⚛ Periodic Table — Select Element