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Adding benchmarks for iron #345

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ttompa wants to merge 13 commits intoddmms:mainfrom
ttompa:iron_benchmarks
Open

Adding benchmarks for iron #345
ttompa wants to merge 13 commits intoddmms:mainfrom
ttompa:iron_benchmarks

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@ttompa ttompa commented Feb 4, 2026

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Summary

This adds a set of benchmarks related to iron plasticity and fracture, based on this paper

  • EOS properties
  • Elastic constants
  • Vacancy formation energy
  • Bain path
  • Surface energies
  • Stacking fault energies
  • Traction-separation curves

Linked issue

Resolves #344

Progress

  • Calculations
  • Analysis
  • Application
  • Documentation

Testing

mace-omat-0
orb-v3-consv-inf-omat
Screenshot 2026-02-04 at 23 37 09

New decorators/callbacks

@ttompa ttompa marked this pull request as ready for review February 5, 2026 21:05
@ElliottKasoar ElliottKasoar added the new benchmark Proposals and suggestions for new benchmarks label Feb 6, 2026
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Iron benchmarks

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