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@kuryla kuryla commented Dec 22, 2025

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Summary

NCIAtlas SH250x10 benchmark for sigma-hole interactions.
Phys. Chem. Chem. Phys., 2022,24, 14794-14804.

Linked issue

Resolves #

Progress

  • Calculations
  • Analysis
  • Application
  • Documentation

Testing

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

New decorators/callbacks

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