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LPGL 3.0 Cross-platform: Python: Documentation and tutorials fully available in ReadTheDocs: geoapps repository [24] The geoapps repository are open-source geoscientific applications in Python, including geophysical data processing, modelling, and inversion codes Mira Geoscience Ltd. MIT: Cross-platform: Python
MM XRD: Free open-source: Java 3D applet or standalone program: Ovito: MM XRD EM MD: Free open-source: Python [13] [14] PyMOL: MM XRD SMI EM: Open-source [15] Python [16] [self-published source?] According to the author, almost 1/4 of all published images of 3D protein structures in the scientific literature were made via PyMOL. [citation ...
Coot can also display electron density, which is the result of structure determination experiments such as X-ray crystallography and EM reconstruction. The density is contoured using a 3D-mesh. The contour level controlled using the mouse wheel for easy manipulation - this provides a simple way for the user to get an idea of the 3D electron ...
X-ray diffraction computed tomography is an experimental technique that combines X-ray diffraction with the computed tomography data acquisition approach. X-ray diffraction (XRD) computed tomography (CT) was first introduced in 1987 by Harding et al. [1] using a laboratory diffractometer and a monochromatic X-ray pencil beam.
To determine the crystallographic orientation of the grains in the considered sample, the following software packages are in use: Fable [8] and GrainSpotter. [9] Reconstructing the 3D shape of the grains is nontrivial and three approaches are available to do so, respectively based on simple back-projection, forward projection, algebraic ...
calculation of () Radial distribution function for the Lennard-Jones model fluid at =, =.. In statistical mechanics, the radial distribution function, (or pair correlation function) () in a system of particles (atoms, molecules, colloids, etc.), describes how density varies as a function of distance from a reference particle.
Mercury 2.0 launched in 2008, with additional tools to interpret and compare packing trends in crystal structures. Mercury version released in 2015 and later provides an additional functionality to generate 3D print. [6] The current Version 4.0 of Mercury developed its visual interface up to a greater extent by comparing with its old versions. [2]
This is useful if the sample is too thick for X-rays to transmit through it. The diffracting planes in the crystal are determined by knowing that the normal to the diffracting plane bisects the angle between the incident beam and the diffracted beam. A Greninger chart can be used [30] to interpret the back reflection Laue photograph.