Run bash run.sh to extract real prior xTB output and create figures. No new simulation is started by run.sh. To repeat a quantum calculation, copy its input.xyz and command.sh to a new allocated CPU working directory, module load xtb/6.7.1 and run bash command.sh. Optimized water IPEA comparisons use identical geometries with default GFN1 or explicit param_ipea-xtb.txt. Older GFN2 data use a different geometry; do not attribute that difference to parameter choice alone.
