ML Performance and Extrapolation Guide
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Apr 2, 2026 - Python
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machine-learning-interatomic-potentials
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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
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Mar 28, 2026 - Python
HH130 Database Process to Graphs
python machine-learning pytorch mtp mlips python-geometric hh130-database half-heusler-thermoelectrics machine-learning-interatomic-potentials moment-tensor-potentials
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May 13, 2025 - Python
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