PyPI
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Custom licenseSep 12, 2026 · metrics 2.10.0
All tags
Catalogue tag
#computational-chemistry
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.
20 records
PyPI
MolSSI/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
BSD-3-ClauseOct 19, 2026 · metrics 2.10.0
PyPI
glotzerlab/freud
Powerful, efficient particle trajectory analysis in scientific Python.
BSD-3-ClauseSep 13, 2026 · metrics 2.10.0
PyPI
MolSSI/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
BSD-3-ClauseSep 16, 2026 · metrics 2.10.0
PyPI
theochem/grid
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
LGPL-3.0Sep 18, 2026 · metrics 2.10.0
PyPI
tad-mctc/tad-mctc
PyTorch Automatic Differentiation Utility for "tad" Projects.
Apache-2.0Oct 20, 2026 · metrics 2.10.0
crates.io · PyPI
OmniPotentRPC/rgpot
A repository of potential energy surface functions
MITSep 16, 2026 · metrics 2.10.0
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grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
LGPL-3.0Sep 11, 2026 · metrics 2.10.0
PyPI · crates.io
kent-tokyo/renkin
Local and reproducible route auditing for AiZynthFinder, Syntheseus and RENKIN — plus a portable Rust retrosynthesis engine.
MITSep 13, 2026 · metrics 2.10.0
PyPI
adc-connect/adcc
adcc: Seamlessly connect your program to ADC
GPL-3.0Sep 11, 2026 · metrics 2.10.0
PyPI
lukasturcani/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
MITOct 11, 2026 · metrics 2.10.0
PyPI
molssi-seamm/seamm
The core of the SEAMM environment and graphical interface.
LGPL-3.0Oct 19, 2026 · metrics 2.10.0
PyPI
HaoZeke/rgpycrumbs
A dispatcher-based analytical and visualization suite for chemical physics
MITSep 10, 2026 · metrics 2.10.0
PyPI
molssi-seamm/lammps_step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
Custom licenseOct 11, 2026 · metrics 2.10.0
PyPI
t-0hmura/mlmm_toolkit
Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.
GPL-3.0Sep 9, 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
PyPI
dralgroup/mlatom
AI-enhanced computational chemistry
Apache-2.0Sep 13, 2026 · metrics 2.10.0
PyPI
cnpem/AtomPacker
A python package for packing nanoclusters into supramolecular cages.
GPL-3.0Sep 10, 2026 · metrics 2.10.0
npm
milicazmarkovic/selfies-js
No repository description published.
Custom licenseSep 5, 2026 · metrics 2.10.0
PyPI
tilde-lab/pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Custom licenseSep 8, 2026 · metrics 2.10.0