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3dmol.js

WebGL accelerated JavaScript molecular graphics library

adcc

adcc: Seamlessly connect your program to ADC

ase-espresso

ase interface for Quantum Espresso

autode

automated reaction profile generation

autodias

autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis

avogadrolibs

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

bicrystal

BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.

biosimspace

Code and resources for the EPSRC BioSimSpace project.

blackbox

An implementation of machine learning potentials ✨🍰✨

catkit

General purpose tools for high-throughput catalysis

catlearn

A machine learning environment for atomic-scale modeling in surface science and catalysis.

cclib

Parsers and algorithms for computational chemistry logfiles

censo

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

cgbind

metallocage construction and binding affinity calculations

chemfiles

Library for reading and writing chemistry files

chemgymrl

chemtools

Python tools for quantum chemical calculations

computational_chemistry

Files used in TMP Chem videos on computational chemistry

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

dashmd

Real time monitoring and visualization of Amber MD simulations

deeptime

Deep learning meets molecular dynamics.

dftk.jl

Density-functional toolkit

dockit

High-throughput molecular docking with multiple targets and ligands using Vina series engines

easymecp

Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian

ecnet

Machine learning models for fuel property prediction

enso

energetic sorting of conformer rotamer ensembles

exatomic

A unified platform for theoretical and computational chemists

freud

Powerful, efficient particle trajectory analysis in scientific Python.

garleek

:arrow_right_hook: QM/MM interfacing in Python :leftwards_arrow_with_hook:

gaudi

GaudiMM: A modular optimization platform for molecular design