Calculate homolytic and heterolytic bond dissociation energies (BDEs) for all single bonds in a molecule using MLIPs with RDKit fragmentation.
$ npx skills add learningmatter-mit/AtomisticSkills --skill chem-bond-dissociationScenario GitHub automation · I need my agent to triage GitHub issues, review pull requests, and summarize repository changes.
Claude Code + CLI · 4 targets