Search Results for "crystallography"
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Showing 21 open source projects for "crystallography"
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Object-oriented crystallographic library and program, for the analysis of Crystal structures from scattering experiments: optimized scattering computation, Graphical interface for structures and data, global optimization algorithms.
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sauc
Search of Alternate Unit Cells
...Searching for matches to an experimentally determined crystallographic unit cell in a large collection of previously determined unit cells is a useful verification step in synchrotron data collection and can be a screen for "similar" substances, but it is more useful to search for a match to the lattice represented by the experimentally determined cell. For identification of substances with small cells, a unit cell match may be sufficient for unique identification. For macromolecular crystallography such a search can be helpful in doing molecular replacement. -
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ACA-2020
Video presentation for American Crystallographic Association 2020
Presentation of using neutron crystallography and quantum calculations to investigate the proton-coupled electron transfer mechanism if human manganese superoxide dismutase -
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Crystalsim - XRD hkl simulation
X-ray diffraction (XRD) analysis for hkl simulation of any crystal.
...Crystallographic Information File (.cif) can also be used. Analyze both powder diffraction and single crystal data . Indexed at International Union of Crystallography (IUCR). Crystalline lattice parameters such as ‘a’, ‘b’, ‘c’ as well as interfacial angles such as alpha, beta, gamma can also be entered manually. Processed data can be saved as .csv file format. Designed by M Kanagasabapathy, Assistant Professor, Department of Chemistry, Rajus' College, Affiliated to Madurai Kamaraj University Rajapalayam (TN) India email: rrcmks(at)gmail.com -
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Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.
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The purpose of this program is to calculate the phase transformation crystallography after a phase transformation and represent the results in graphical way such as in stereo graphic projection.The most recent crystallographic theories for both martensite and diffusional transformation are included.The variant selection during phase transformation could also be analyzed. The lattice matching near the interface, the superimposed diffraction patterns and so on can be readily simulated with present program. ...
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CIF2Cell
Generating cells for electronic structure calculations from CIF files
CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published... -
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datasw
datasw, a tool for rapid processing of HPLC-SAXS data.
Small-angle X-ray scattering (SAXS) in solution is a common low-resolution method which can efficiently complement high-resolution information obtained by crystallography or NMR. Sample monodispersity is key to reliable SAXS data interpretation and model building. Beamline setups with inline high-performance liquid chromatography (HPLC) are particularly useful for accurate profiling of heterogeneous samples. The program DATASW performs averaging of individual data frames from HPLC-SAXS experiment using a sliding window of a user-specified size, calculates overall parameters (I(0), Rg, Dmax and MW) and predicts the folding state (folded/unfolded) of the sample. ... -
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Please visit http://cctbx.sourceforge.net/ . Source code and binary bundles are available at http://cci.lbl.gov/cctbx_build/ .
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MetricTens: Crystallography
GUI that enables crystallographic computations for all seven crystal s
This GUI was created in MATLAB and serves as an educational tool for both novice and experienced crystallographer, and as a quick tool to make crystallographic computations. This GUI allows the creation of stereographic projection as well as the individual computation of angles between planes and directions for all seven crystal systems. Those who work in preferred orientation of polycrystalline materials or single crystals might find this GUI useful. To view code, check MATLAB File... -
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DIALS
Diffraction Integration for Advanced Light Sources
DIALS is a software toolkit for the analysis of X-ray diffraction data. It is principally focused on integrating macromolecular crystallography data recorded at synchrotrons and free electron lasers and aims to achieve this within a unified programming framework. DIALS is a collaboration between Diamond Light Source, CCP4, MRC LMB in Cambridge and developers at the Lawrence Berkley National Laboratory in California. It is funded from several sources both in Europe and the US. -
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LUNUS software for generating 3D maps of diffuse scattering from macromolecular X-ray crystallography diffraction images. Also see http://lunus.sourceforge.net
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Tonto
Tonto - for Quantum Crystallography
This project is now hosted on GitHub at https://github.com/dylan-jayatilaka/tonto. This site is now only for historical interest. ===== Tonto is a free library dedicated to quantum crystallography and quantum chemistry. It can refine crystal structures using ab initio wavefunctions. It can also fit electronic wavefunctions to X-ray diffraction data. === PLEASE READ BELOW === An updated release 3.1 (revision 3800) has been made in the Files part. Various linux executables have also been uploaded so you don't need to compile. ... -
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SHAKERR provides the set of tools to evaluate the precision of macromolecular refinement in X-ray crystallography. It is based on shaking errors algorithm and provides interface to most popular refinement protocols (currently refmac and phenix).
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A web based information management system for macromolecular (protein) crystallography X-ray experiments. This project has moved to https://forge.ill.eu/projects/ispyb
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An open source framework for mac os x that allows for crystallographic calculations and symmetry information for point groups and space groups.
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pyHKL is the interface to DENZO/SCALEPACK packages for X-ray crystallography data processing. It runs jobs remotely and aims at minimizing user input, by including automatic error model correction, rejection accumulation and mosaicity refinement.
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ProgPorts is an administrative and easy user interface to hundreds of proteomics, molecular dynamics, and protein crystallography programs. It is a hybrid of the prog/setup system, developed at Johns Hopkins University, and GNU-Darwin ports system.
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CLIMS is a Laboratory Information Management System for protein Crystallography that features a novel graphical interface to a relational database. CLIMS has been reviewed as one of the top two LIMS for crystallographers by CCP4.
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