Computational Chemistry Python Packages

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

nequip

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

nequip-allegro

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

cclib

Parsers and algorithms for computational chemistry logfiles

sumo

Heavyweight plotting tools for ab initio calculations

lobsterpy

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

freud-analysis

Powerful, efficient particle trajectory analysis in scientific Python.

padelpy

A Python wrapper for PaDEL-Descriptor software

qcelemental

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

smact

Python package to aid materials design and informatics

dftd3

Library first implementation of the D3 dispersion correction

deepmd-kit

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

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.

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

xtb

Python API for the extended tight binding program package

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

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

pyztraj

High-performance molecular dynamics trajectory analysis library in Zig

stk

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

mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

matador-db

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

xyzgraph

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