nwchem - NWChem: Open Source High-Performance Computational Chemistry

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NWChem: Open Source High-Performance Computational Chemistry




Related Projects

OpenFermion - The electronic structure package for quantum computers.

  •    Python

OpenFermion is an open source library for compiling and analyzing quantum algorithms to simulate fermionic systems, including quantum chemistry. Among other functionalities, this version features data structures and tools for obtaining and manipulating representations of fermionic and qubit Hamiltonians. For more information, see our release paper. Installing OpenFermion requires pip. Make sure that you are using an up-to-date version of it. For information about getting started beyond what is provided below please see our tutorial in the examples folder as well as our detailed code documentation.

Open Babel - The Open Source Chemistry Toolbox

  •    C++

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It is an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, biochemistry, or related areas.


  •    C

Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.


  •    Python

The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes.


  •    Jupyter

Paddle Quantum (量桨) is a quantum machine learning (QML) toolkit developed based on Baidu PaddlePaddle. It provides a platform to construct and train quantum neural networks (QNNs) with easy-to-use QML development kits supporting combinatorial optimization, quantum chemistry and other cutting-edge quantum applications, making PaddlePaddle the first and only deep learning framework in China that supports quantum machine learning. Paddle Quantum aims at establishing a bridge between artificial intelligence (AI) and quantum computing (QC). It has been utilized for developing several quantum machine learning applications. With the PaddlePaddle deep learning platform empowering QC, Paddle Quantum provides strong support for scientific research community and developers in the field to easily develop QML applications. Moreover, it provides a learning platform for quantum computing enthusiasts.

The Chemistry Development Kit

  •    Java

The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java.


  •    Python

PyQuante (Python Quantum Chemistry) is an open-source package for quantum chemistry programming written in Python, Numerical Python, and C.



The most powerful, flexible, user-friendly wavefunction analysis program in quantum chemistry field


  •    C++

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.


  •    Python

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.


  •    Java

An interactive viewer for three-dimensional chemical structures.


  •    C++

PyMOlyze is a graphical program to analyze the results of quantum chemistry (HF/DFT) calculations. Features include various population analyses, fragment analysis, monitoring structures during an optimization, and a simple, but powerful, XYZ editor.


  •    C

Viewmol is a graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results.


  •    C

TARIS (Tree Analysis and Representation of Isopotential Surfaces) is a software package designed for molecular similarity purposes in the field of Computational Chemistry. Users are allowed to compare molecules through their MEP loading .cube files.


  •    Perl

PerlMol is a collection of Perl modules for chemoinformatics and computational chemistry with the philosophy that quot;simple things should be simplequot;. It should be possible to write one-liners that use this toolkit to do meaningful quot;molecular mungingquot;.


  •    Java

OSCAR (Open Source Chemistry Analysis Routines) is software for the semantic annotation of chemistry papers. The modules OPSIN (a name to structure converter) and ChemTok (a tokeniser for chemical text) are also available as standalone libraries.

Chemistry Add-in for Word


The Chemistry Add-in for Word makes it easier for students, chemists, and researchers to insert and modify chemical information, such as labels, formulas and 2-D depictions, from within Microsoft Office Word.


  •    Python

ccwatcher monitors the progress of computational chemistry calculations during runtime. It has both a GUI and a quot;Command Line Interfacequot; to which it parses important output and plots SCF energies. Avogadro plugin capability is planned.

thermo - Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

  •    Python

Thermo is open-source software for engineers, scientists, technicians and anyone trying to understand the universe in more detail. It facilitates the retrieval of constants of chemicals, the calculation of temperature and pressure dependent chemical properties (both thermodynamic and transport), and the calculation of the same for chemical mixtures (including phase equilibria) using various models. Thermo runs on all operating systems which support Python, is quick to install, and is free of charge. Thermo is designed to be easy to use while still providing powerful functionality. If you need to know something about a chemical or mixture, give Thermo a try.


  •    C++

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrouml;dinger equation.

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