PyPI
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Licencia propia12 sept 2026 · métricas 2.10.0
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#computational-chemistry
Todos los repositorios del registro público que llevan esta etiqueta, procedente de sus topics de GitHub o de las palabras clave que publican sus registros de paquetes. La salud se mide con la misma metodología versionada que el resto del registro.
20 registros
PyPI
MolSSI/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
BSD-3-Clause19 oct 2026 · métricas 2.10.0
PyPI
glotzerlab/freud
Powerful, efficient particle trajectory analysis in scientific Python.
BSD-3-Clause13 sept 2026 · métricas 2.10.0
PyPI
MolSSI/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
BSD-3-Clause16 sept 2026 · métricas 2.10.0
PyPI
theochem/grid
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
LGPL-3.018 sept 2026 · métricas 2.10.0
PyPI
tad-mctc/tad-mctc
PyTorch Automatic Differentiation Utility for "tad" Projects.
Apache-2.020 oct 2026 · métricas 2.10.0
crates.io · PyPI
OmniPotentRPC/rgpot
A repository of potential energy surface functions
MIT16 sept 2026 · métricas 2.10.0
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grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
LGPL-3.011 sept 2026 · métricas 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.
MIT13 sept 2026 · métricas 2.10.0
PyPI
adc-connect/adcc
adcc: Seamlessly connect your program to ADC
GPL-3.011 sept 2026 · métricas 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.
MIT11 oct 2026 · métricas 2.10.0
PyPI
molssi-seamm/seamm
The core of the SEAMM environment and graphical interface.
LGPL-3.019 oct 2026 · métricas 2.10.0
PyPI
t-0hmura/pdb2reaction
End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials
GPL-3.021 oct 2026 · métricas 2.10.0
PyPI
HaoZeke/rgpycrumbs
A dispatcher-based analytical and visualization suite for chemical physics
MIT10 sept 2026 · métricas 2.10.0
PyPI
molssi-seamm/lammps_step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
Licencia propia11 oct 2026 · métricas 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-3.09 sept 2026 · métricas 2.10.0
PyPI
dralgroup/mlatom
AI-enhanced computational chemistry
Apache-2.013 sept 2026 · métricas 2.10.0
PyPI
cnpem/AtomPacker
A python package for packing nanoclusters into supramolecular cages.
GPL-3.010 sept 2026 · métricas 2.10.0
npm
milicazmarkovic/selfies-js
El repositorio no publica descripción.
Licencia propia22 oct 2026 · métricas 2.10.0
PyPI
tilde-lab/pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Licencia propia8 sept 2026 · métricas 2.10.0