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Computational Chemistry Python Packages

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

MDAnalysis is a Python library to analyze molecular dynamics simulations.

463K 2K 832
mir-group
nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

317K 910 210
mir-group
nequip-allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

299K 481 74
cclib
cclib

Parsers and algorithms for computational chemistry logfiles

273K 405 178
SMTG-Bham
sumo

Heavyweight plotting tools for ab initio calculations

258K 251 88
JaGeo
lobsterpy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

249K 122 35
glotzerlab
freud-analysis

Powerful, efficient particle trajectory analysis in scientific Python.

94K 319 52
ecrl
padelpy

A Python wrapper for PaDEL-Descriptor software

53K 229 39
MolSSI
qcelemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

46K 189 74
WMD-group
smact

Python package to aid materials design and informatics

36K 134 31
dftd3
dftd3

Library first implementation of the D3 dispersion correction

20K 81 36
deepmodeling
deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

12K 2K 611
SMTG-Bham
doped

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

10K 253 46
SMTG-Bham
shakenbreak

Defect structure-searching employing chemically-guided bond distortions

10K 121 25
grimme-lab
xtb

Python API for the extended tight binding program package

10K 125 34
dftd4
dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

9K 215 62
OpenChemistry
avogadro

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

9K 631 223
MolSSI
qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

9K 203 85
ifilot
pyqint

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

7K 60 15
N283T
pyztraj

High-performance molecular dynamics trajectory analysis library in Zig

6K 0 0
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.

6K 284 52
mdanalysis
mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

6K 2K 832
ml-evs
matador-db

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

5K 35 20
aligfellow
xyzgraph

Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.

5K 18 3
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