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.

9 records
Tagged “computational-chemistry”Ranked by health index
PyPI
81Goodhealth index
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Python★ 1,610↓ 219.6K/moJul 21, 2026
Custom licenseJul 21, 2026 · metrics 1.13.0
PyPI
79Goodhealth index
glotzerlab/freud
Powerful, efficient particle trajectory analysis in scientific Python.
C++ · Python★ 324↓ 8,442/moJul 22, 2026
BSD-3-ClauseJul 22, 2026 · metrics 1.13.0
—
66Moderatehealth index
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
Fortran★ 818Jul 18, 2026
LGPL-3.0Jul 18, 2026 · metrics 1.13.0
PyPI
63Moderatehealth index
t-0hmura/mlmm_toolkit
Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.
Python★ 17↓ 387/moJul 17, 2026
GPL-3.0Jul 17, 2026 · metrics 1.13.0
PyPI
62Moderatehealth index
t-0hmura/pdb2reaction
End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials
Python★ 15↓ 2,374/moJul 14, 2026
GPL-3.0Jul 14, 2026 · metrics 1.13.0
PyPI
61Moderatehealth index
adc-connect/adcc
adcc: Seamlessly connect your program to ADC
Python · C++★ 41↓ 351/moJul 19, 2026
GPL-3.0Jul 19, 2026 · metrics 1.13.0
PyPI
60Moderatehealth index
HaoZeke/rgpycrumbs
A dispatcher-based analytical and visualization suite for chemical physics
Python★ 4Jul 17, 2026
MITJul 17, 2026 · metrics 1.13.0
PyPI
56Moderatehealth index
cnpem/AtomPacker
A python package for packing nanoclusters into supramolecular cages.
Python★ 2Jul 17, 2026
GPL-3.0Jul 17, 2026 · metrics 1.13.0
PyPI
34At riskhealth index
tilde-lab/pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Python★ 11↓ 427/moJul 15, 2026
Custom licenseJul 15, 2026 · metrics 1.13.0