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ddmms / ml-peg Public

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Bond dissociation energy benchmark#426

Open

gelzinyte wants to merge 9 commits intoddmms:mainddmms/ml-peg:mainfrom

gelzinyte:elena/molecules-radicalsgelzinyte/ml-peg:elena/molecules-radicalsCopy head branch name to clipboard

Conversation Commits9 (9)Checks Files changed

Open

Bond dissociation energy benchmark#426
gelzinyte wants to merge 9 commits intoddmms:mainfrom
gelzinyte:elena/molecules-radicals

Commits

Commits on Mar 12, 2026

Initial BDE test on DFT geometries
gelzinyte
committed
correct units to kcal/mol
gelzinyte
committed
initial bde rank plots
gelzinyte
committed
Tests with geometry optimisation
gelzinyte
committed
fix interactie visualisation
gelzinyte
committed
float64 for BDE tests
gelzinyte
committed
update docs
gelzinyte
committed
make standalone app
gelzinyte
committed
changes to work with main
gelzinyte
committed

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