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ddmms / ml-peg Public

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Adding benchmarks for iron #345

Open

ttompa wants to merge 13 commits intoddmms:mainddmms/ml-peg:mainfrom

ttompa:iron_benchmarksttompa/ml-peg:iron_benchmarksCopy head branch name to clipboard

Conversation Commits13 (13)Checks Files changed

Open

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

Commits

Commits on Jan 30, 2026

add iron benchmarks
ttompa
committed
fixes for cracks and discloations cell sizes
ttompa
committed
fix notation
ttompa
committed

Commits on Feb 2, 2026

remove crack and dislocation tests as they use too many atoms for most models
ttompa
committed
add T-S test for iron
ttompa
committed

Commits on Feb 4, 2026

adjustments to match LAMMPS implementation more closely
ttompa
committed
code cleanup
ttompa
committed
code cleanup
ttompa
committed
Merge branch 'ddmms:main' into iron_benchmarks
ttompa
authored
adjustments, code cleanup
ttompa
committed
move utils file for iron
ttompa
committed

Commits on Feb 5, 2026

save DFT values into analysis file to simplify things
ttompa
committed
add docs for iron benchmark
ttompa
committed

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