Computational Chemistry Python Packages

padelpy

A Python wrapper for PaDEL-Descriptor software

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

qcelemental

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

nequip

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

cclib

Parsers and algorithms for computational chemistry logfiles

smact

Python package to aid materials design and informatics

xtb

Python API for the extended tight binding program package

freud-analysis

Powerful, efficient particle trajectory analysis in scientific Python.

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

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.

nequip-allegro

Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

deepmd-kit

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

mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

dftd3

Library first implementation of the D3 dispersion correction

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

lobsterpy

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

avogadro

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

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

pyqint

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

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

matador-db

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

stko

A collection of molecular optimisers and property calculators for use with stk.

sumo

Heavyweight plotting tools for ab initio calculations

easyunfold

Band structure unfolding made easy!