chem-bond-dissociation
bylearningmatter-mit· 60 skills
Calculate homolytic and heterolytic bond dissociation energies (BDEs) for all single bonds in a molecule using MLIPs with RDKit fragmentation.
How to install chem-bond-dissociation?
learningmatter-mit/atomisticskills/chem-bond-dissociation
$npx -y skills add learningmatter-mit/atomisticskills --skill chem-bond-dissociationInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/learningmatter-mit/atomisticskills" --skill "learningmatter-mit/atomisticskills/chem-bond-dissociation"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/learningmatter-mit/atomisticskills" that are relevant to the current task. Run `npx skills add "https://github.com/learningmatter-mit/atomisticskills"` and select the relevant skills, then follow their instructions.
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