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mdanalysis
mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

692K 2K 830
mir-group
nequip

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

371K 903 207
mir-group
nequip-allegro

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

350K 477 72
cclib
cclib

Parsers and algorithms for computational chemistry logfiles

306K 405 178
SMTG-Bham
sumo

Heavyweight plotting tools for ab initio calculations

284K 246 88
JaGeo
lobsterpy

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

283K 121 35
glotzerlab
freud-analysis

Powerful, efficient particle trajectory analysis in scientific Python.

108K 319 52
ecrl
padelpy

A Python wrapper for PaDEL-Descriptor software

54K 228 39
WMD-group
smact

Python package to aid materials design and informatics

46K 133 31
MolSSI
qcelemental

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

39K 188 73
dftd3
dftd3

Library first implementation of the D3 dispersion correction

15K 81 36
deepmodeling
deepmd-kit

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

15K 2K 608
ifilot
pyqint

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

13K 58 14
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.

11K 251 44
SMTG-Bham
shakenbreak

Defect structure-searching employing chemically-guided bond distortions

10K 121 24
MolSSI
qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

10K 203 85
N283T
pyztraj

High-performance molecular dynamics trajectory analysis library in Zig

9K 0 0
OpenChemistry
avogadro

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

8K 628 220
SidRichardsQuantum
vqe-pennylane

Python toolkit for Variational Quantum Eigensolver (VQE), QPE, and QITE workflows for quantum chemistry simulations using PennyLane, supporting reproducible hybrid quantum–classical experiments, using PennyLane.

8K 1 0
grimme-lab
xtb

Python API for the extended tight binding program package

8K 125 34
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.

7K 284 53
dftd4
dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

7K 214 61
ifilot
pytessel

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

6K 58 14
mdanalysis
mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

5K 2K 830
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