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A library and command-line tool for building and analyzing complex homogeneous microkinetic models from quantum chemistry calculations, with support for quasi-harmonic thermochemistry, quantum tunnelling corrections, molecular symmetries and more.

A quantum chemistry package written in Python.

A collection of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and transport processes.

Parameter/topology editor and molecular simulator with visualization capability.

High-Throughput Molecular Dynamics: Programming Environment for Molecular Discovery.

Python Library for Automating Molecular Simulation: input preparation, job execution, file management, output processing and building data workflows.

Open source PEM (Proton Exchange Membrane) fuel cell simulation tool.

A package to 'build' collections of materials properties from the output of computational materials calculations.

A tool and library for creating quantum chemistry input files.

Quantum chemisttry web platform that brings all the necessary tools to perform quantum chemistry in a user-friendly web interface.

A Simulation Tool for Fractured and Deformable Porous Media.

atomate2 is a library of computational materials science workflows.

Makes alchemical free energy calculations easier by leveraging the full power and flexibility of the PyData stack.

Interaction Fingerprints for protein-ligand complexes and more.

The "FRamewOrk for Molecular AGgregate Excitations" enables localised QM/QM' excited state calculations in a solid state environment.

A library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data.

File parser/converter for QM, MD and plane-wave DFT programs.

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

A library for computational chemistry (DFT) for input file generation, data extraction, method screening and analysis.

A library for estimating thermochemical properties of molecules and adsorbates using group additivity.

General purpose tools for high-throughput catalysis.

A module for solving and visualizing the Schrödinger equation.

Usage-Instructions) - A program to visualize reaction networks.

Psi4-based reference implementations and Jupyter notebook-based tutorials for foundational quantum chemistry methods.

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

Open Drug Discovery Toolkit, a modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc.

A calculator incorporating various empirical pair and many-body potentials.