PyPI
Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
BSD-3-ClauseAug 13, 2026 · metrics 2.10.0
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#mlip
Every repository in the public record carrying this tag — from its GitHub topics or the keywords its package registries publish. Health is measured under the same versioned methodology as the rest of the record.
3 records
PyPI
t-0hmura/mlmm_toolkit
Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.
GPL-3.0Jul 17, 2026 · metrics 2.10.0
PyPI
t-0hmura/pdb2reaction
End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials
GPL-3.0Sep 5, 2026 · metrics 2.10.0