Random Structure Search (AIRSS-Style)

Goal

To perform random structure searching (RSS) for a given chemical composition — the approach pioneered by AIRSS (Ab Initio Random Structure Searching, Pickard & Needs 2011). Random crystal structures are generated with sensible geometric constraints, then relaxed with an MLIP to identify low-energy candidates.

[!TIP] This method is complementary to ionic substitution and generative models like MatterGen and DiffCSP++. RSS explores the full potential energy surface without structural bias.

Instructions

1. Generate random structures for the target composition:

   # Env: base-agent
   python .agents/skills/mat-random-structure-search/scripts/generate_random_structures.py \
       --composition NaCl \
       --num_structures 100 \
       --output_dir random_NaCl/