⭐ Article highlights: Interactive workflow for automated and reproducible SQS generation with ATAT

Highlights:

• Automated SQS workflow with ATAT
  Introduces SimplySQS, a reproducible workflow for generating special quasirandom structures using ATAT mcsqs.

• Interactive browser-based interface
  Guides users through structure import, composition setup, supercell definition, and SQS search parameters.

• Automatic input and script generation
  Creates ATAT input files and an all-in-one monitor.sh script for reproducible SQS searches.

• Reduced manual errors
  Standardizes SQS setup, execution, and output analysis to improve reliability and accessibility.

• Randomness-score assessment
  Uses Warren–Cowley (WC) parameters to judge whether random structures are sufficient or SQS optimization is needed.

• Output analysis and format conversion
  Visualizes mcsqs convergence and converts optimized SQSs into POSCAR, CIF, LMP, and XYZ formats.

• Demonstration on Pb1-xSrxTiO₃
  Generates 320-atom SQSs across the full composition range and relaxes them using MACE MATPES-r²SCAN.

• Cubic-to-tetragonal transition
  Captures the experimental phase transition near x ≈ 0.5.

• Mixing free-energy prediction
  Shows that configurational entropy stabilizes the mixed Pb₁₋ₓSrₓTiO₃ phase at 300 K.