Disordered Material

Goal

To generate clean, ordered atomic configurations from disordered starting structures (e.g., experimental structures with fractional occupancies). These ordered candidates can be used for ground-state property calculations, phase stability analysis, or as starting points for MLIP training.

Instructions

1. Identify Disordered Structures: Ensure your input structure (typically a CIF file) contains fractional occupancies or partial site occupancies.

2. Generate Ordered Candidates: Use the ranking and sampling strategy based on Ewald energy to pick configurations that satisfy stoichiometry while minimizing electrostatic repulsion.

   # Env: base-agent
   python .agents/skills/mat-disorder/scripts/run_ordering.py disordered.cif \
       --n_structures 50 --target_atoms 50 --output_dir ordered_results
   

Strategy: Ewald Energy Ranking

The script uses pymatgen's OrderDisorderedStructureTransformation with a fast Ewald-based solver (ALGO_FAST). It generates a large pool of candidates, ranks them by Ewald energy, and samples across the spectrum to ensure both low-energy (ground-state-like) and higher-energy (excited-state-like) configurations are captured.