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extxyz

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VoicuTomut / ase-fast

ASE with Rust hot paths — 12× faster neighbor lists, 6× faster VASP IO, 3.5× faster extxyz. Drop-in: pip install ase-fast

molecular-dynamics vasp mace ase interatomic-potentials atomistic-simulation machine-learning-interatomic-potentials extxyz

Updated Mar 28, 2026
Python

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