# README

* The starting populations for the 5 GA runs can be found in the files **starting-population-X.smi**
* The data from 5 GA runs are found in the files **ga-run-X.csv**
* 448 unique catalysts from the final populations with their score, activation energy estimate, calculated true xtb activation energy and retrosynthetic score are in the file **final_mols.csv**
* The ts-/inter- and path-score as well as the true dft activation energy for 100 catalysts is in the file **scoring_performance.csv**
* For 6 QD based catalysts the experimental rate constant and calculated DFT activation energy is in the file **correlation_qd.csv**