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Bond dissociation energy benchmark#426

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gelzinyte wants to merge 9 commits intoddmms:mainfrom
gelzinyte:elena/molecules-radicals
Open

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

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@gelzinyte gelzinyte commented Mar 12, 2026

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Summary

Performance in predicting C-H bond dissociation energies (BDEs) for 60 CYP3A4 drug-like substrates (CHO elements only), comprising 1117 sp3 C-H bonds across all molecules. The BDEs are computed as E_radical + E_isolated_H - E_molecule. The first metric computes the BDE error directly. The second metric compares in models' ability to predict relative BDEs. This is evaluated by comparing predicted and reference BDE ranks (lowest-highest order assignments) for each molecule and averaged across all molecules in the dataset. Direct BDE and BDE rank prediction is computed on DFT-optimised geometries and on MLFF-optimised geometries.

Linked issue

Resolves #425

Progress

  • Calculations
  • Analysis
  • Application
  • Documentation

Testing

  • MACE-OFF23
  • MACE-MatPES-r2scan
  • MACE-MPA-0
  • MACE-MP

New decorators/callbacks

A callback showing mlff-optimised structure. Currently as part of the app definition.

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BDEs.zip

Structures needed for the test.

@joehart2001 joehart2001 added the new benchmark Proposals and suggestions for new benchmarks label Mar 19, 2026
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Add a benchmark computing bond dissociation energies

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