PyPI
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
LGPL-3.012 sept 2026 · métricas 2.10.0
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#molecular-dynamics
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.
24 registros
PyPI
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Licencia propia12 sept 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
mosdef-hub/mbuild
A hierarchical, component based molecule builder
Licencia propia12 sept 2026 · métricas 2.10.0
PyPI
glotzerlab/hoomd-blue
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
BSD-3-Clause20 sept 2026 · métricas 2.10.0
PyPI
BradyAJohnston/MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
GPL-3.08 sept 2026 · métricas 2.10.0
PyPI
lab-cosmo/upet
Universal machine-learning models for advanced atomistic simulations
BSD-3-Clause19 sept 2026 · métricas 2.10.0
crates.io
kent-tokyo/chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Apache-2.09 sept 2026 · métricas 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
MIT16 sept 2026 · métricas 2.10.0
PyPI
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Apache-2.019 sept 2026 · métricas 2.10.0
crates.io · PyPI
OmniPotentRPC/rgpot
A repository of potential energy surface functions
MIT16 sept 2026 · métricas 2.10.0
PyPI · crates.io
MolCrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-Clause8 sept 2026 · métricas 2.10.0
PyPI
IRL2/nanover-server-py
Interactive Molecular Dynamics (iMD) in XR
MIT18 sept 2026 · métricas 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..
MIT9 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
m3g/packmol
Packmol - Initial configurations for molecular dynamics simulations
MIT10 sept 2026 · métricas 2.10.0
PyPI
Marcello-Sega/pytim
a python package for the interfacial analysis of molecular simulations
GPL-3.021 oct 2026 · métricas 2.10.0
PyPI
SPONGEMM/XpongeCPP
El repositorio no publica descripción.
Sin licencia20 oct 2026 · métricas 2.10.0
PyPI
elkins-lab/synth-dynamics
Fast Langevin dynamics engine using the Anisotropic Network Model (ANM) for rapid protein conformational ensemble generation.
MIT9 sept 2026 · métricas 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.
MIT18 oct 2026 · métricas 2.10.0
PyPI
usnistgov/atomman
Atomistic Manipulation Toolkit
Licencia propia9 sept 2026 · métricas 2.10.0
PyPI
Amber-MD/pytraj
Python interface of cpptraj
Licencia propia8 sept 2026 · métricas 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.
MIT10 sept 2026 · métricas 2.10.0
npm
gvarnavi/d3-force-md
Force-directed graph layout using true velocity Verlet integration for use in molecular dynamics.
BSD-3-Clause21 oct 2026 · métricas 2.10.0