Tools for machine learnt interatomic potentials
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Updated
Apr 27, 2026 - Python
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machine-learning-interatomic-potentials
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ML Performance and Extrapolation Guide
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Apr 29, 2026 - Python
machine learning interatomic potentials aiida plugin
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Apr 24, 2026 - Python
TUI tool for rapid crystal structure prediction using MLIPs
materials-science materials-design crystal-structure-prediction machine-learning-interatomic-potentials
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Apr 27, 2026 - Python
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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