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Molecular Simulation Python Packages

Python packages with the GitHub topic molecular-simulation. Sorted by relevance, with stars and monthly downloads.
mdanalysis
mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

455K 2K 832
Acellera
moleculekit

MoleculeKit: Your favorite molecule manipulation kit

35K 236 39
aiqm
torchani

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.

9K 543 137
shirtsgroup
physical-validation

Physical validation of molecular simulations

8K 65 21
mdanalysis
mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

6K 2K 832
h-brough
quantumtuna

A streamlined quantum chemistry program for atoms and diatomics.

4K 2 0
andrewtarzia
spindry

Low-cost host-guest conformer generation

4K 1 0
andrewtarzia
mchammer

Implementation of cheap Monte Carlo optimisation of bonds in molecules

4K 12 1
mosdef-hub
mbuild

A hierarchical, component based molecule builder

3K 215 81
mosdef-hub
foyer

A package for atom-typing as well as applying and disseminating forcefields

2K 142 79
westpa
westpa

WESTPA is a package for constructing and running stochastic simulations using the "weighted ensemble" approach of Huber and Kim (1996).

2K 214 61
theochem
qc-iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

2K 163 54
KULL-Centre
deerpredict

A package for DEER and PRE predictions based on molecular dynamics ensembles. Can be installed with pip.

1K 14 4
Zhang-Zhiyuan-zzy
hotpot-zzy

A python package designed to communicate among various chemical and materials calculational tools

627 15 1
AdaptivePELE
adaptivepele

AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

609 16 16
theochem
iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

506 163 54
dynamicsUAB
rcbs-py

RCBS.py (Reactivity of Chemical and Biochemical Systems) is a Python package that contains several scripts, functions and classes that simplify the analysis of chemical and biochemical simulations.

416 3 0
andrewtarzia
cgexplore

No description available

350 1 1
andrewtarzia
poremapper

cavity shape and size mapping by growing a guest inside a host

260 9 1
lmmentel
chemtools

Python tools for quantum chemical calculations

253 21 8
keithgroup
mbgdml

Create, use, and analyze machine learning potentials within the many-body expansion framework.

220 10 1
HammerSeb
xdimer

Simulation of multi-molecular emission spectra dominated by intermolecular vibrations

209 0 0
bliepp
imd-cookie-cutter

A tool for removing atoms in IMD config files, just like a cookie cutter in higher dimensions

189 0 0
jparkhill
tensormol

Tensorflow + Molecules = TensorMol

76 277 73
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