Create special quasi-random structures (SQS) with ICET using GUI
Try the SQS GUI application here: SQS generation online link
Or compile it locally according to the manual at GitHub: GitHub link (for local compilation)
This application allows to create a special quasirandom structure (SQS) from uploaded crystal structure files (CIF, POSCAR, LMP, XYZ (with cell)) or from structures directly retrieved from MP, MC3D, or COD databases.
Try also the SQS generation with ATAT at SimplySQS
This tool provides GUI for generation of special quasi random (SQS) structure using ICET python package.
🔄 Global Composition Mode
- Specify overall composition for the entire structure
- Elements can occupy any crystallographic site
- Currently, only option with the specified supercell is integrated
- If the specified atomic concentrations cannot be achieved within the given supercell, they are automatically adjusted to the closest possible values compatible with that cell.
🎯 Sublattice-Specific Mode
- Control which elements can occupy which atomic site
- Set different compositions for different crystallographic sites
Key Features:
🔬 ICET Integration 🎯 Sublattice Control 📊 (P)RDF Calculation 💾 Download SQS
How to Use:
- Upload a structure file (CIF, POSCAR, LMP, XYZ (with lattice)) or retrieve structure from the search interface within MP, AFLOW, or COD databases
- Choose between Global or Sublattice-Specific mode
- For Sublattice Mode: Configure you can configure composition for different atomic sites
- For Global Mode: Set overall target composition
- Select ICET algorithm and parameters
- Generate and download your SQS structure