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@kuryla kuryla commented Dec 22, 2025

Pre-review checklist for PR author

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Summary

NCIAtlas HB375x10 benchmark for hydrogen bonds.
Journal of Chemical Theory and Computation 2020 16 (4), 2355-2368.

Linked issue

Resolves #

Progress

  • Calculations
  • Analysis
  • Application
  • Documentation

Testing

MACE-OMOL, UMA-S-1P1-OMOL, ORBMOL

New decorators/callbacks

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2 participants