PyPI
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
LGPL-3.0Sep 12, 2026 · metrics 2.10.0
All tags
Catalogue tag
#molecular-dynamics
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.
24 records
PyPI
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Custom licenseSep 12, 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
mosdef-hub/mbuild
A hierarchical, component based molecule builder
Custom licenseSep 12, 2026 · metrics 2.10.0
PyPI
glotzerlab/hoomd-blue
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
BSD-3-ClauseSep 20, 2026 · metrics 2.10.0
PyPI
BradyAJohnston/MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
GPL-3.0Sep 8, 2026 · metrics 2.10.0
PyPI
lab-cosmo/upet
Universal machine-learning models for advanced atomistic simulations
BSD-3-ClauseSep 19, 2026 · metrics 2.10.0
crates.io
kent-tokyo/chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Apache-2.0Sep 9, 2026 · metrics 2.10.0
PyPI
abhishektiwari/hbat
HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures https://hbat-web.abhishek-tiwari.com
MITSep 16, 2026 · metrics 2.10.0
PyPI
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Apache-2.0Sep 19, 2026 · metrics 2.10.0
crates.io · PyPI
OmniPotentRPC/rgpot
A repository of potential energy surface functions
MITSep 16, 2026 · metrics 2.10.0
PyPI · crates.io
MolCrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-ClauseSep 8, 2026 · metrics 2.10.0
PyPI
IRL2/nanover-server-py
Interactive Molecular Dynamics (iMD) in XR
MITSep 18, 2026 · metrics 2.10.0
PyPI
elkins-lab/synth-pdb
Generate realistic PDB files with mixed secondary structures for testing, education and bioinformatics tool development. Jupyter Notebook tutorials are available to visualize the concepts..
MITSep 9, 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
m3g/packmol
Packmol - Initial configurations for molecular dynamics simulations
MITSep 10, 2026 · metrics 2.10.0
PyPI
Marcello-Sega/pytim
a python package for the interfacial analysis of molecular simulations
GPL-3.0Oct 21, 2026 · metrics 2.10.0
PyPI
SPONGEMM/XpongeCPP
No repository description published.
No licenseOct 20, 2026 · metrics 2.10.0
PyPI
elkins-lab/synth-dynamics
Fast Langevin dynamics engine using the Anisotropic Network Model (ANM) for rapid protein conformational ensemble generation.
MITSep 9, 2026 · metrics 2.10.0
crates.io · npm
jigonzalez930209/sci-form
High-performance 3D molecular conformer generation inspired by RDKit's ETKDG algorithm. Built with Rust for maximum speed, providing scientific accuracy and native support for Python, TypeScript (WASM), and CLI.
MITOct 18, 2026 · metrics 2.10.0
PyPI
usnistgov/atomman
Atomistic Manipulation Toolkit
Custom licenseSep 9, 2026 · metrics 2.10.0
PyPI
Amber-MD/pytraj
Python interface of cpptraj
Custom licenseSep 8, 2026 · metrics 2.10.0
crates.io
caltechmsc/dreid-pack
A high-performance, pure Rust library for full-atom protein side-chain packing using the DREIDING force field, Goldstein+Split DEE, and tree-decomposition DP—with native protein–ligand and protein–nucleic acid interface support.
MITSep 10, 2026 · metrics 2.10.0
npm
gvarnavi/d3-force-md
Force-directed graph layout using true velocity Verlet integration for use in molecular dynamics.
BSD-3-ClauseSep 5, 2026 · metrics 2.10.0