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@kuryla kuryla commented Jan 4, 2026

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Summary

solvMPCONF196 dataset of solvated biomolecule conformers.

J. Comput. Chem. 2024, 45(7), 419.
https://doi.org/10.1002/jcc.27248.

Linked issue

Resolves #

Progress

  • Calculations
  • Analysis
  • Application
  • Documentation

Testing

MACE-OMOL, MACE-OMOL-LR, UMA, ORBMOL

New decorators/callbacks

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