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This is a list of free and open-source software for geological data handling and interpretation. The list is split into broad categories, depending on the intended use of the software and its scope of functionality. Notice that 'free and open-source' requires that the source code is available and users are given a free software license.
Materials Data creates JADE software used to collect, analyze, and simulate XRD data and solve issues in an array of materials science projects. In 2020, the ICDD and the Cambridge Crystallographic Data Centre, which curates and maintains the Cambridge Structural Database, announced a data partnership.
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The focus of an illite crystallinity XRD plot is the main peak. Width of the peak at one half of its height is measured and this angle (recorded with units of ∆ °2θ), [1] can be plotted on a chart with metamorphic zones and facies like the one in figure 1. If the illite crystallinity values fall in the 0-0.25 °2θ range, it corresponds ...
These and other imperfections may also result in peak shift, peak asymmetry, anisotropic peak broadening, or other peak shape effects. [3] If all of these other contributions to the peak width, including instrumental broadening, were zero, then the peak width would be determined solely by the crystallite size and the Scherrer equation would apply.
Coot displays electron density maps and atomic models and allows model manipulations such as idealization, real space refinement, manual rotation/translation, rigid-body fitting, ligand search, solvation, mutations, rotamers, and Ramachandran idealization. The software is designed to be easy-to-learn for novice users, achieved by ensuring that ...
Rietveld refinement is a technique described by Hugo Rietveld for use in the characterisation of crystalline materials. The neutron and X-ray diffraction of powder samples results in a pattern characterised by reflections (peaks in intensity) at certain positions.
Clay mineral peaks can generally be distinguished by the width halfway up the peak (i.e. the full width at half maximum, FWHM). Well-defined crystalline minerals have sharp peaks while clays, which range from crystalline to noncrystalline, produce broad peaks with noticeable width on both sides.