Lattice Parameter Calculation Software Free 14
Lattice Parameter Calculation Software Free 14
Lattice parameters are the lengths and angles of the unit cell of a crystal, which define its symmetry and shape. Lattice parameters can be determined experimentally by various methods, such as X-ray or neutron diffraction, or theoretically by computational methods, such as density functional theory or molecular dynamics. Lattice parameter calculation software are programs that can perform calculations related to lattice parameters, such as refinement, transformation, conversion, visualization, simulation, etc.
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In this article, we will introduce some free software that can perform lattice parameter calculations for different types of crystals and structures. These software are available for download from the web and can run on various platforms, such as Windows, Mac, Linux, etc. We will briefly describe the features and functions of each software and provide links to their websites for more information.
Ca.R.Ine Crystallography
Ca.R.Ine Crystallography is a software for interactive representation of direct and reciprocal lattice networks, stereographic projections and X-ray diffraction diagrams. It can handle any type of crystal system and structure, including quasicrystals and modulated structures. It can also calculate interplanar distances, angles between planes or directions, Miller indices, etc. It has a graphical user interface that allows the user to manipulate the crystal orientation and view the results in real time. Ca.R.Ine Crystallography is available for Windows and Mac platforms.
CCP14
CCP14 is a collection of powder diffraction software for single crystal and powder diffraction data analysis. It includes programs for data reduction, indexing, structure solution and refinement, Fourier and Patterson synthesis, peak fitting, profile analysis, etc. It also provides tools for graphical display, data conversion, simulation, etc. CCP14 covers a wide range of applications and techniques, such as Rietveld refinement, Le Bail extraction, pair distribution function analysis, etc. CCP14 is available for Windows, Mac and Linux platforms.
CCTBX
CCTBX is a computational crystallography toolbox that provides a reusable scientific software library for the development of crystallographic structure determination programs. It also integrates existing crystallographic programs through helper scripts and offers hands-on teaching of crystallographic concepts. CCTBX supports various types of crystals and structures, such as proteins, small molecules, inorganic compounds, etc. It also supports various methods and algorithms, such as direct methods, maximum entropy methods, molecular replacement methods, etc. CCTBX is available for Windows, Mac and Linux platforms.
PDFgetX
PDFgetX is a software for computation of the pair distribution function (PDF) from X-ray powder diffraction data. PDF is a function that describes the probability of finding two atoms at a given distance in a material. PDF can reveal information about the local structure and disorder of a material that is not accessible by conventional diffraction methods. PDFgetX can apply corrections for experimental effects such as multiple scattering, absorption, polarization effects and Compton scattering. It can also perform background subtraction and normalization of the data. PDFgetX is available for Windows platform.
Software to calculate and visualize reciprocal lattice
Reciprocal lattice is a concept that relates the periodicity of a crystal to its diffraction pattern. Reciprocal lattice can be used to determine the symmetry and space group of a crystal from its diffraction pattern. Reciprocal lattice can also be used to calculate various properties of a crystal such as interplanar spacing, Bragg angles, structure factors, etc. Software to calculate and visualize reciprocal lattice are programs that can generate the reciprocal lattice from the cell parameters of a crystal and display it in various ways. One example of such software is Mercury, which can simulate the corresponding powder patterns as well as calculate the reciprocal lattice.
These are some examples of free software that can perform lattice parameter calculations for different types of crystals and structures. There are many other software that can also do similar tasks with different features and functions. The user can choose the most suitable software according to their needs and preferences.