Structure Builder Tools

MatCraft's structure builder lets you generate derivative structures from any material in the database. Four builder tools are available: supercell, surface slab, nanoparticle, and atomic substitution.

Supercell Builder

Create expanded periodic structures by replicating the unit cell along crystallographic axes.

Input: Any material from the database
Parameters: Scaling matrix (Nx, Ny, Nz) from 1x1x1 to 5x5x5
Output: New structure with replicated atoms and scaled lattice vectors

Use supercells to study defect concentrations, finite-size effects in DFT, or to build simulation cells for molecular dynamics.

Surface Slab Builder

Generate surface slabs for any Miller index orientation:

Miller indices: Specify (h k l) to define the surface orientation
Slab thickness: Number of atomic layers (minimum 3, default 5)
Vacuum thickness: Vacuum layer in Angstroms (default 15.0)
Termination: Choose from available surface terminations

The builder automatically identifies all symmetry-unique terminations and lets you select the desired one. This is essential for surface science studies, catalysis modeling, and thin film design.

Nanoparticle Builder

Carve spherical nanoparticles from bulk crystal structures:

Radius: Particle radius in Angstroms (3.0 - 50.0)
Center: Automatically centered on a lattice site
Output: Non-periodic cluster of atoms

Nanoparticle structures are useful for studying quantum confinement effects, catalytic nanoparticles, and size-dependent properties.

Substitution Builder

Replace atoms of one element with another throughout the structure:

Source element: The element to replace
Target element: The replacement element
Output: Modified structure with substituted atoms

This tool enables rapid computational screening of dopants, alloy compositions, and isoelectronic substitutions.

API Access

All builder tools are available via REST API:

bash

# Build a 2x2x2 supercell
curl -X POST "https://api.matcraft.ai/api/v1/builder/supercell" \
  -H "Content-Type: application/json" \
  -d '{"material_id": "mp-149", "nx": 2, "ny": 2, "nz": 2}'

# Generate a (1,1,0) surface slab
curl -X POST "https://api.matcraft.ai/api/v1/builder/surface" \
  -H "Content-Type: application/json" \
  -d '{"material_id": "mp-149", "h": 1, "k": 1, "l": 0, "layers": 5}'

Download Formats

Generated structures can be downloaded as CIF, POSCAR (VASP), or XYZ files using the export buttons in the viewer or via the API export endpoint.