Welcome to Vaska's space

This repository contains a list of 1947 Iridium complexes, including their geometry (xyz files) and energy barriers for the hydrogen splitting reaction.

For more information, please read our paper on ChemRxiv.

The data loader (vaskas_data_loader.py) provides some basic functionality to load the complexes.

Data

• Coordinates in .xyz format
  • data/coordinates_complex: coordinates of all complexes without additional hydrogen
  • data/coordinates_TS: coordinates of all complexes with an additional hydrogen molecule in transition state
  • data/coordinates_molSimplify: coordinates of all complexes generated with molSimplify developed by the Kulik group
• Properties in .csv format (data/vaskas_features_properties_smiles_filenames.csv)
  • "smiles": SMILES strings of all molecules
  • "filename": corresponding xyz filename
  • "barrier": DFT computed energy barrier [kcal/mol] for the transition state of the hydrogen splitting reaction
  • "distance": DFT computed H-H distance in the transition state geometry
  • "chi-X", "Z-X", "T-X", "I-X" and "S-X": (auto)correlation features described in our paper

Chemical space

We constructed 2574 unique iridium complexes in a combinatorial way using the following scheme. In an automated DFT based workflow, we computed the energy barriers of the hydrogen splitting reaction for 1947 of these complexes.

Links

More information can be found here:

ChemRxiv