Name		Name	Last commit message	Last commit date
parent directory ..
01_ligandGA-Pd.out		01_ligandGA-Pd.out
01_ligandGA-Pd.sqlite		01_ligandGA-Pd.sqlite
02_graphGA-Pd.out		02_graphGA-Pd.out
02_graphGA-Pd.sqlite		02_graphGA-Pd.sqlite
03_graphGASA-Pd.out		03_graphGASA-Pd.out
03_graphGASA-Pd.sqlite		03_graphGASA-Pd.sqlite
04_graphGASA-Cu.out		04_graphGASA-Cu.out
04_graphGASA-Cu.sqlite		04_graphGASA-Cu.sqlite
05_graphGA-Ag.out		05_graphGA-Ag.out
05_graphGA-Ag.sqlite		05_graphGA-Ag.sqlite
README.md		README.md

README.md

Available Data

.out files contain the SMILES and scores of the best individuals in each generation as a text document
.sqlite files contain a SQLite database with two tables, individuals and generations, which contain all data for each GA run

Alternatively, all optimized structures with their corresponding B3LYP-D3BJ/def2-TZVP//B3LYP-D3BJ/3-21 energy can be downloaded from erda.dk.