# XYZ files of transition metal catalysts for the Suzuki reaction

**B3LYP-D3BJ/def2-TZVP//B3LYP-D3BJ/3-21 energy annotations are in the second line of each xyz-file**

**Data contains dublicate structures, since starting populations are not unique**

Files are named `{RunIdx}-{GAType}{SAOption}-{Metal}-{Generation}-{PopIdx}-{lin/sq}.xyz` with :

* `RunIdx` as the index of the GA run
* `GAtype` as the type of GA used, either `ligandGA` or `graphGA`
* `SAOption` as an optional synthetic accessibility constraint, either `SA` or `''`
* `Metal` as the metal of the TM complex, if not specified then the complex is with `Pd`
* `Generation` as the generation at which the catalyst was generated in the algorithm, `000` is the starting population
* `PopIdx` as the index of the catalyst in the population
* `lin/sq` as the geometry of the catalyst, either linear or square planar, which corresponds to intermediate 1 and 2 in the paper


Link to paper: [Beyond Predefined Ligand Libraries: A Genetic Algorithm Approach for De Novo Discovery of Catalysts for the Suzuki Coupling Reactions](https://doi.org/10.26434/chemrxiv-2024-9xh38)