/redox-models

Models and data for predicting stability and redox potential of organic radicals

Primary LanguagePureBasic

DOI

Data and trained models for predicting the stability and redox potentials of organic radicals

Part of an upcoming work on optimizing organic radical scaffolds for aqueous redox flow batteries.

  • data/radical_db_redox_potentials.csv.gz contains the redox potentials (in V relative to SHE) calculated with Guassian 16c at the M06-2x/def2-tzvp level of theory in an implicit water solvent
  • data/radical_db_spins_and_bv.csv.gz contains the parsed electron spins, normalized 'fractional spins' (ensuring all spin values are positive and sum to 1.0, assuming hydrogen spins are zero), and calculated buried volumes at a 3.5 Angstrom radius for all heavy atoms in the dataset. Atom index corresponds to the atom index assigned by RDKit after parsing the SMILES string.
  • models/redox_model/ contains the trained weights for a GNN that predicts the oxidation and reduction potentials of a given radical input
  • models/stability_model/ predicts the fractional spin and buried volumes on each atom in the given input radical, and can be used to derive the combined stability score.