Description:
Tomviz is an open-source software for 3D data visualization and analysis, particularly tailored for tomography and electron microscopy applications.
Scientific and Engineering
Psi4
Description:
Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of molecular properties. We routinely perform computations with >2500 basis functions on multi-core machines.
With computationally demanding portions written in C++, exports of many C++ classes into Python via Pybind11, and a flexible Python driver, Psi4 strives to be friendly to both users and developers.
NWChem
Description:
NWChem is an open-source software for computational chemistry, focusing on molecular simulations and quantum chemistry calculations. It is designed for high-performance molecular simulations.
PyMOL
Description:
PyMOL is an open-source molecular visualization system known for 3D visualization of biomolecules such as proteins and nucleotides. It is widely used in structural biology and computational chemistry for rendering high-quality images and animations of molecular structures.
LAMMPS
Description:
LAMMPS is a classical molecular dynamics simulation code designed to run efficiently on parallel computers. It was developed at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL) version 2.
CP2K
Description:
CP2K is a free, open-source molecular dynamics software package to perform atomistic simulations of solid state, liquid, molecular, and biological systems.
Avogadro
Description:
Avogadro is a free, open source molecular editor and visualization tool suitable for students and researchers. It supports molecules, crystals, biomolecules, and surfaces, offering a sleek, intuitive interface with advanced 3D rendering. It is widely used in computational chemistry, molecular modeling, and education, and is highly extendable through plugins.
OpenMM
Description:
OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations, or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that make it truly unique among simulation codes.
Gabedit
Description:
Gabedit is a graphical user interface for computational chemistry software. It simplifies the process of setting up and analyzing molecular calculations, making quantum chemistry accessible and user-friendly.
Open Babel
Description:
Open Babel is a chemical toolbox for data conversion, analysis, and storage in molecular modeling, chemistry, and biochemistry, supporting over 110 file formats and molecular modeling tools.