Virtual Crystal Generation (Post-processing)

After generating ordered CIF structures, you can convert them to disordered crystals using the virtualiser script. This replaces specified element groups with fractional occupancies at shared sites and promotes the structure to its higher-symmetry parent with spglib. Each virtual_pairs entry lists two or more elements to merge onto one shared sublattice.

Example Usage and Config

Config file (YAML):

symprec: 0.003
angle_tolerance: 0.5
virtual_pairs:
  - [Mg, Zn]

Example:

# Generate an ordered structure
python _load_and_generate.py \
    --hf_model_path "c-bone/CrystaLLM-pi_base" \
    --reduced_formula_list "Mg3ZnO4" \
    --z_list "1" \
    --num_return_sequences 10 \
    --scoring_mode "LOGP" \
    --target_valid_cifs 1 \
    --output_cif_dir outputs/

# Virtualise the result
python _utils/_virtualiser/virtualiser.py \
    --in outputs/Mg3ZnO4.cif \
    --config config.yaml \
    --out outputs/Mg3ZnO4_virtual.cif