Computational Chemistry Python Packages

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

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

renkin

Local and reproducible route auditing for AiZynthFinder, Syntheseus and RENKIN — plus a portable Rust retrosynthesis engine.

padelpy

Python API for PaDEL-Descriptor molecular descriptor and fingerprint calculation

cclib

Parsers and algorithms for computational chemistry logfiles

smact

Python package to aid materials design and informatics

deepmd-kit

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

sella

A Python software package for saddle point optimization and minimization of atomic systems.

qcelemental

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

xtb

Python API for the extended tight binding program package

sumo

Heavyweight plotting tools for ab initio calculations

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

dftd3

Library first implementation of the D3 dispersion correction

seamm

The core of the SEAMM environment and graphical interface.

easyunfold

Band structure unfolding made easy!

molsystem

Molsystem provides a general class for handling molecular and periodic systems

lammps-step

A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

freud-analysis

Powerful, efficient particle trajectory analysis in scientific Python.

seamm-util

Utility classes and functions that support other MolSSI tools

mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

nequip

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

pyqint

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

stk

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