Disordered Supercell Generator

Overview

The Disordered Supercell Generator helps convert partially occupied or substitutionally disordered crystal structures into ordered supercell candidates. It is useful for materials chemistry, solid-state chemistry, catalysis supports, battery materials, doped crystals, and other workflows where a model must be made explicit before simulation or visualization.

When To Use It

• Turn partial occupancies or substitutional disorder into ordered candidate structures.
• Prepare supercells for DFT, molecular simulation, visualization, or downstream structure analysis.
• Explore several ordered configurations before choosing a representative model.
• Generate a compact set of structures while optionally merging symmetry-equivalent configurations.

Inputs

• files - Structure file - type: file - required - Upload a structure file containing the disordered or partially occupied crystal.
• supercell - Disordered supercell size - type: select - optional - Choose the supercell expansion used for enumeration.
• max_structures - Maximum structures returned - type: select - optional - Limit how many ordered candidates are returned.
• merge_equivalent - Merge equivalent configurations - type: select - optional - Merge symmetry-equivalent structures when supported.
• text - Advanced Supercell options - type: textarea - optional - Add advanced options such as output prefix or verbosity.

Recommended Workflow

• Upload the smallest chemically meaningful disordered structure.
• Choose a modest supercell first, such as 1x1x2, and keep max_structures low for a quick sanity check.
• Inspect the generated candidates for composition, site ordering, and geometry before launching expensive calculations.
• Increase the supercell size only when the chemistry or target property requires more configurational freedom.

Outputs

• Ordered candidate structures generated from the disordered input.
• A report summarizing the enumeration settings and returned structures.
• Downloadable or reusable structures for visualization, simulation setup, or downstream ChemistryAtlas structure tools.

Method And Backend Notes

This app wraps the external Linux Supercell program when it is installed on the backend server. If the executable is unavailable, the app reports the installation requirement rather than silently inventing structures. Enumeration quality depends on the input crystallographic model, occupancy annotations, selected supercell size, and symmetry-equivalence settings.

How To Interpret Results

• Treat generated structures as candidate orderings, not proof that a particular ordering is experimentally dominant.
• Compare energies, symmetry, local environments, and property predictions before selecting one representative configuration.
• For publication or simulation campaigns, document the original disordered structure, supercell size, number of generated candidates, filtering rules, and final selection criteria.

Example Input

output_prefix=cell1x1x2
verbosity=2

Common Checks Before Acting

• Confirm the input file encodes disorder or partial occupancy correctly.
• Verify final stoichiometry and charge balance for each generated candidate.
• Avoid launching large DFT batches until a small enumeration has been inspected visually and chemically.
• Keep the original structure file and app report with exported supercells for reproducibility.

Related Apps

• WESTA (crystal-structure)
• Structure Comparison (structure-comparison)
• DFT Assistant (dft-assistant)
• Phase Diagram Generator (phase-diagram-generator)
• Molecule Materials Bridge (molecule-materials-bridge)

Acknowledgements And Validation

• ChemistryAtlas documentation and UI were prepared for chemistry and materials-chemistry discovery workflows.
• The backend can use the external Supercell program when available.
• Validate generated orderings with crystallographic inspection, energy calculations, experimental context, and expert review before using them as final structural models.