ML Performance and Extrapolation Guide
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Mar 29, 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
Repository containing the workflow files, pseudocode, algorithm descriptions, and implementation skeletons used to construct the validated machine-learning interatomic potential framework for the reactive hematite–water interface
molecular-dynamics density-functional-theory computational-chemistry materials-science active-learning surface-chemistry machine-learning-interatomic-potentials water-splitting hematite oxide-water-interface reactive-dynamics machine-learning-forcefields
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Mar 6, 2026 - Python
Training dataset and workflow files for a validated machine-learning interatomic potential framework for reactive dynamics at the hematite–water interface.
molecular-dynamics density-functional-theory computational-chemistry materials-science active-learning machine-learning-interatomic-potentials hematite oxide-water-interface machine-learning-forcefields
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Mar 6, 2026
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