Brabosphere is a program for the 3D visualization of molecular systems and their properties. Its name is derived from the quantum mechanical program package BRABO, for which it acts as a graphical frontend. It can also be used for the analysis and visualization of the data resulting from this type of calculation, so results from some other quantum mechanical applications will also be accepted.
cclib is a Python library for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, and PC GAMESS. Among other data, cclib extracts coordinates, atomic orbital information, molecular orbital information, information on vibrational modes, and the results of a TD-DFT calculation. cclib also provides some calculation methods for interpreting some electronic properties of molecules using analyses such as Mulliken population analysis, overlap population analysis, and calculation of Mayer's bond orders.
fsc2 is a program for controlling spectrometers. Experiments are done by interpretation of scripts written in a simple language, EDL. Devices are handled via modules in order to allow easy integration of new devices. More than 50 devices are supported, connected via serial port, GPIB, LAN, or USB as well as data acquisition cards, etc. The state of an experiment can be remotely monitored via a built-in Web server.
QuteMol is an interactive, high-quality molecular visualization system. QuteMol exploits the capabilites of current GPUs through OpenGL shaders to offer an array of innovative visual effects. QuteMol visualization techniques are aimed at improving clarity and an easier understanding of the 3D shape and structure of large molecules or complex proteins.
Debyer takes a file with atom positions as input and can output X-ray and neutron diffraction patterns, the total scattering structure function, the pair distribution function (PDF), and related functions (RDF, reduced PDF). It can be used for comparison of molecular dynamics simulations or other models of atomistic structure of the material with X-ray and neutron powder diffraction experiments. The parallel version uses the MPI library.
Extrema, originally developed in the fields of nuclear and particle physics, is a powerful visualization and data analysis tool that enables researchers to quickly distill their large, complex data sets into meaningful information. Its flexibility, sophistication, and power allow you to easily develop your own commands and create highly customized graphs.
The FOX (Free Objects for Crystallography) program is made for determining crystal structure ab initio from diffraction data (mostly powder diffraction). It is built on an object-oriented crystallographic computing library called ObjCryst++. FOX features a graphical interface, including a 3D OpenGL display of the crystal structure. It provides a versatile description of the crystal structures (such as atoms, molecules, and polyhedra). Special positions and overlapping atoms are automatically handled without any a priori knowledge.
The chemical-mime-data package is a collection of data files to add support for various chemical MIME types on Linux/Unix desktops, such as KDE and GNOME. Chemical MIME types were proposed in 1995, though it seems they have never been registered with IANA. But they are widely used, and the project's aim is to support these important but unofficial MIME types. Initial data was taken from "The Chemical MIME Home Page" of Henry Rzepa.