"GRASansP" is a MatlabTM script application designed for the graphical inspection, analysis and reduction of multi-detector data produced by the Small-Angle Neutron Scattering (SANS) instruments of the Institut Laue-Langevin (ILL). GRASansP deals with many of the diverse requirements for analysis and reduction of SANS data using a general set of tools and reduction algorithms. Data from the two ILL SANS instruments, D11 and D22, as well as SANS instruments at some other neutron sources, are currently catered for in the GRASansP package. In principle the architecture and coding of GRASansP combined with the matrix handling abilities, graphics and other advantages of the Matlab™ environment should allow continued development of this software and be able to provide more general aspects of multi-detector and complex data set handling. The drive for producing such a suite of software came from the overwhelming need for a modern, complete and general-purpose package to deal with typical procedures required for analysis of two-dimensional SANS multidetector data. By it’s very nature, two-dimensional data is often best appreciated in a graphical form. The birth of GRASansP came from the need for graphical inspection and ability to be able to quickly process and extract the scattered intensity, I(q), as a function of position on the multidetector (qx,qy) or as a function of sample environment conditions from a series of many measurement runs (e.g. temperature sweep, rocking curve etc.). This, combined with an interest in scientific software development and the abilities of the Matlab™ environment have brought GRASansP into it’s present state.
GROMACS (GROningen MAchine for Chemical Simulations) is a molecular dynamics and energy minimization package mainly designed to simulate the Newtonian equations of motion for systems with hundreds to millions of particles, typically of proteins, lipids and nucleic acids. GROMACS can run on CPUs and GPUs.
H5Web is a web-based HDF5 file viewer with NeXus support. It allows for the browsing and inspecting of the hierarchical structure of HDF5 files, as well as visualising their datasets as basic plots (1D, 2D). With H5Web, our intent is to provide synchrotron users with an easy-to-use application and to make open-source components available for other similar web applications. H5Web is built with React, a front-end web development library. It supports the exploration of HDF5 files, requested from a separate back-end for modularity (e.g. HSDS, Jupyter, etc.), and the visualisation of datasets using performant WebGL-based visualisations.
Inorganic Crystal Structure Database, containing about 185,000 peer-reviewed data entries of inorganic and related structures, including their atomic coordinates dating back to 1913. It is produced cooperatively by FIZ Karlsruhe and the National Institute of Standards and Technology (NIST).
The iFit library (pronounce [eye-fit]) is a set of methods to load, analyse, plot, fit and optimize models, and export results. iFit is based on Matlab, but can also be launched without Matlab license (stand-alone version).Matlab It does not currently include advanced graphical user interfaces (GUI), and rather focuses on doing the math right. Any text file can be imported straight away, and a set of binary files are supported. Any data dimensionality can be handled, including event based data sets (even though not all methods do work for these). Any model can be assembled for fitting data sets. Last, a number of routines are dedicated to the analyses of S(q,w) and S(alpha,beta). More advanced features include the full automation to compute phonon dispersions in materials, using DFT codes such as ABINIT, ELK, VASP, QuantumEspresso, GPAW and more (Models/sqw_phonons). The software can also compute the neutron TAS resolution function (4D) and fits to experimental data with full resolution convolution (ResLibCal). An interface for McStas and McXtrace is also available to automate and optimize instrument simulations.
LAMP (Large Array Manipulation Program) is designed for the treatment of data obtained from neutron scattering experiments at the Institut Laue-Langevin. However, LAMP is now a more general purpose application which can be seen as a GUI-laboratory for data analysis based on the IDL language.
The Mantid project provides a framework that supports high-performance computing and visualisation of materials science data. Mantid has been created to manipulate and analyse neutron scattering and muon spectroscopy data, but could be applied to many other techniques.
Materials Studio is a modeling and simulation environment designed to allow to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. With it one can construct, manipulate and view models of molecules, crystalline materials, surfaces, polymers, and mesoscale structures. Materials Studio includes quantum, atomistic (or “classical”), mesoscale, and statistical methods that enable one to evaluate materials at various particle sizes and time scales. It also includes tools for evaluating crystal structure and crystal growth.
Materials Analysis Using Diffraction: A Rietveld extended program to perform combined analyses. It can be used to fit diffraction, fluorescence and reflectivity data using X-ray, neutron, TOF or electrons
McStasScript is a python API for the popular neutron scattering instrument simulation tool McStas. The python API allows users to construct instrument objects describing the desired beam line, run simulations and plot the results. All data is available as bumpy arrays.