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Computational Material Science→Resources: Software Links
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Software Links for Computational Material Science*
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ACD/ChemSketch Freeware:
ACD/ChemSketch Freeware is a drawing package that allows you to draw chemical structures including organics, organometallics, polymers, and Markush structures. It also includes features such as calculation of molecular properties (e.g., molecular weight, density, molar refractivity etc.), 2D and 3D structure cleaning and viewing, functionality for naming structures (fewer than 50 atoms and 3 rings), and prediction of logP.
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CCP14:
The CCP14 (Collaborative Computational Project No. 14) in Powder and Small Molecule Single Crystal Diffraction was initiated in 1994 to collect the best and most commonly used programs. The software located on the CCP14 site is freely available to academic users.The aims of the CCP14 project in powder and single crystal diffraction were defined:to develop and assemble an integrated and user-friendly suite of programs relevant to the powder and single crystal diffraction communities,to organise meetings, and set up a working group, establish priorities, disseminate information and report to the CCP Steering Panel.
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Image/J:
Image Processing and Analysis in Java. It can display, edit, analyze, process, save and print 8-bit, 16-bit and 32-bit images. It can read many image formats including TIFF, GIF, JPEG, BMP, DICOM, FITS and "raw". It supports "stacks", a series of images that share a single window. It is multithreaded, so time-consuming operations such as image file reading can be performed in parallel with other operations.
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RMCProfile:
Reverse Monte Carlo for crystalline and disordered materials:
This version of RMC was built from the original RMCA code of McGreevy & Pusztai to determine the local structure of crystalline materials while still being capable of analyzing disordered systems. It is now possible to fit many data types simultaneously (Neutron & X-ray total scattering & the Bragg profile, EXAFS, single crystal diffuse scattering) and use a range of constraints to produce atomic models that are consistent with all the available data. In this way we are progressing the effort to develop a 'complex modelling' approach to elucidate structural details of materials that are the key to their exploitable functional properties.
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Advanced Kinetics and Technology Solutions:
Thermokinetics Software: Your specialist in kinetics, thermal analysis and aging - DSC DTA TG TMA EGA TG-MS TG-FTIR
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Atomistic Defect Simulation Handler:
Calculate atomistic configurations of any material and defect.
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Buzz-o-sonic:
Buzz-o-sonic is a professional system for measuring the dynamic elastic and damping properties of materials, using the impulse excitation technique (ping test). It is the most cost effective and flexible instrument available. According to independent research at Oak Ridge National Laboratories, it is also one of the most precise. Custom designed systems for QA/QC, high temperature measurements, vacuum, and other applications are available.
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CASINO:
The CASINO acronym has been derived from the words "monte CArlo SImulation of electroN trajectory in sOlids". This program is a Monte Carlo simulation of electron trajectory in solid specially designed for low beam interaction in a bulk and thin foil. This complex single scattering Monte Carlo program is specifically designed for low energy beam interaction and can be used to generate many of the recorded signals (X-rays and backscattered electrons) in a scanning electron microscope. This program can also be efficiently used for all of the accelerated voltage found on a field emission scanning electron microscope(0.1 to 30 KeV).
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CrystalDesigner:
CrystalDesigner is a computer program for building, studying and visualising all kinds of crystal structures. The software has been developed by Crystal Structure Design AS and runs under Macintosh Operating System. CrystalDesigner is an ideal tool for both teaching and scientific studies. The software is intended to be used by students and teachers at colleges and universities, as well as in industrial research.
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GRANTA Selector
The standard tool for materials selection and graphical analysis of materials properties. Innovate, evolve products, solve materials problems, confirm and validate your choices.
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Endeavour:
Endeavour is a powerful software for crystal structure solution, both from powder as well as single crystal diffraction data. Based on more than ten years of experience, the software is capable of solving many small to medium sized structures more or less on its own. The innovative concept combined with the elaborate user interface makes the solution of crystal structures an almost routine process, especially for inorganic but also for many organic compounds.
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GRANTA MI:
GRANTA MI is the leading system for enterprise materials information management.
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HolograFREE:
An electron hologram is a fringe modulated image containing the amplitude and phase information of an electron transparent object. The HolograFREE routines reconstruct the amplitude and phase images allowing user control of various parameters.
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Icube:
Image Processing/Analysis
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Image-Pro:
Image-Pro is an image analysis software platform that delivers intuitive tools that make it easy to capture, process, measure, analyze and share your images and valuable data. Add one or more of the Image-pro modules to expand the functionality of the platform to match your needs.
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LaboTex:
The LaboTex software is the Windows 2000/XP/2003/Vista/7 (32 & 64 bits OS) tool for complex and detailed analysis of crystallographic textures. The program performs in user friendly form the different calculations and graphic analysis of Orientation Distribution Function (ODF), Pole Figures (PFs) and Inverse Pole Figures (IPFs).LaboTex can be used to handle: crystallographic textures of materials such as metals and alloys, ceramics and composites, semiconductors and superconductors, polymers and rocks.
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Match:
Match! is an easy-to-use software for phase identification from powder diffraction data. It compares the diffraction pattern of your sample to a database containing reference patterns in order to identify the phases which are present. Additional knowledge about the sample like known phases, elements or density can be applied easily.
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MAP:
Materials Algorithms Project: Fortran Library
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OOF:
The OOF software provides a finite-element modeling capability to users in the field of materials science. It encapsulates advanced numerical techniques, making sophisticated computational capabilities available to materials science users who are not themselves computational experts.
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*Disclaimer: The software listed above are for information
purpose only and csfreelist has nothing to do
with these software and their respective organizations. We DO NOT guarantee about the correctness, perfectness, flawlessness, etc. of the information provided on this webpage and on other information-purpose webpages of this website. For the contents of Third party websites / resources, we take absolutely no responsibility. The software which are free
are conditionally free and available with terms & conditions
established by their developers and other concerned persons /
organizations.
For exact terms & conditions, please visit their websites and /or
contact them.
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