ddmms/ml-peg

ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)

1 good first / help-wanted issue · Python · last activity Oct 14, 2026

69 stars 68 forks 69 watchers Python GNU General Public License v3.0

ai-for-science benchmarking interatomic-potentials machine-learning machine-learning-interatomic-potentials mlips validation

1 Open Issue Need Help Last updated: Oct 14, 2026

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enhancement good first issue

ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)

Python

#ai-for-science#benchmarking#interatomic-potentials#machine-learning#machine-learning-interatomic-potentials#mlips#validation