chem-bond-dissociation

To calculate bond dissociation energies (BDEs), provide a SMILES string to the calculation script, which uses RDKit for bond enumeration and ASE-based MLIP relaxation to compute homolytic and heterolytic BDEs for all cleavable single bonds.

Homolytic BDE calculation relaxes the intact molecule and both radical fragments, while heterolytic BDE evaluation requires a charge/spin-aware MLIP to assess both ionic polarity variants and report the minimum energy for heavy-atom bonds.

Yes, you can use RDKit for molecular fragmentation and ASE with a machine learning interatomic potential (MLIP) to relax structures, generating per-bond JSON results that rank the weakest bonds for organic chemistry screening.

Yes, calculating heterolytic bond dissociation energies requires a charge and spin-aware MLIP backend to properly evaluate the ionic polarity variants of the cleaved heavy-atom bonds.

To include hydrogen bonds in bond dissociation energy computations, use the include_h_bonds flag with your SMILES input, allowing the RDKit fragmentation and MLIP relaxation workflow to evaluate X–H bonds alongside heavy-atom bonds.

MLIP-based bond dissociation energy screening is limited to single bonds and depends on model support for charge and spin states when evaluating heterolytic cleavage, restricting its use for complex ionic or multi-bond breaking scenarios.