ESRF
Grenoble, France
The ESRF is the world's most intense X-ray source and a centre of excellence for fundamental and innovation-driven research in condensed and living matter science. Located in Grenoble, France, the ESRF owes its success to the international cooperation of 22 partner nations, of which 13 are Members and 9 are Associates.
ABINIT
ABINIT is a suite of programs for materials science, which implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials ranging from molecules to surfac...
ANKAphase
ANKAphase processes X-ray inline phase-contrast radiographs by reconstructing the projected thickness of the object(s) imaged. The tool uses a single-distance non-iterative phase-retrieval algorithm described in a paper by D. Paganin et al. J. Micro...
ATSAS
ATSAS is a program suite for small-angle scattering data analysis from biological macromolecules. It includes multiplatform data manipulation and displays tools, programs for automated data processing and calculation of overall parameters, usage of...
Avizo
3D analysis software for scientific and industrial data. Different application areas: Materials Science, Quality Assurance in Industrial Environments, Electronics, Digital Rock Analysis etc. It enables users to perform interactive visualization and c...
BINoculars
BINoculars is a tool for data reduction and analysis of large sets of surface diffraction data that have been acquired with a 2D X-ray detector. The intensity of each pixel of a 2D-detector is projected onto a 3-dimensional grid in reciprocal lattice...
BONSU
Bonsu is an interactive phase retrieval suite, designed for phase retrieval with real-time visualisation in both two and three dimensions. It includes an inventory of algorithms and routines for data manipulation and reconstruction.
BUSTER
BUSTER is a framework for automatic refinement of macromolecules. It uses maximum-likelihood (ML) and maximum-entropy (ME) techniques to overcome two major shortcomings encountered by classical methods (least-squares (LS) + difference maps) when deal...
CCP4
CCP4 is an integrated suite of programs that allows researchers to determine macromolecular structures by X-ray crystallography, and other biophysical techniques. CCP4 aims to support the experimental determination and analysis of protein structure...
CONUSS
The CONUSS software package provides evaluation methods for data obtained by nuclear resonant scattering techniques. It is used for the interpretation of time or energy spectra from coherent elastic nuclear resonant scattering, i.e., forward scatteri...
Crispy
Crispy is a modern graphical user interface to simulate core-level spectra using semi-empirical multiplet approaches.
CrysAlis Pro
Data collection and data processing software for small molecule and protein crystallography. Main features: automatic crystal screening, data collection and strategy modules. It provides the user with information regarding the unit cell, intensity es...
CRYSTAL
Computational tool for solid state physics and chemistry. The CRYSTAL package performs ab initio calculations of the ground state energy, energy gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn- Sham Hamilto...
CSD (CCDC)
The Cambridge Structural Database (CSD) is both a repository and a resource for the three-dimensional structural data of molecules generally containing at least carbon and hydrogen, comprising a wide range of organic, metal-organic and organometallic...
dahu
Data Analysis RPC server over Tango Dahu is a lightweight plugin based framework... ... technically a JSON-RPC server over Tango * plugin can be class or can be generated from state-less function * a plugin is executed within a job, each...
DIALS
The DIALS project is a collaborativeproject to develop diffraction integration software. There are three end goals: to develop an extensible framework for the development of algorithms to analyse X-ray diffraction data; the implementation of algorith...
DiffPy-CMI
DiffPy-CMI is a library of Python modules for robust modeling of nanostructures in crystals, nanomaterials, and amorphous materials. The software provides functionality for storage and manipulation of structure data and calculation of structure-base...
DL_EXCURV (formerly EXCURVE)
Data analysis of EXAFS spectra using the fast spherical wave method. It provides an integrated environment for the analysis of EXAFS spectra while delivering a platform for the fast spherical wave method. The current version is based on this method...
FabIO
FabIO is a Python library for reading and handling data from 2-D X-ray detectors. FabIO provides a function for reading any image and returning a FabioImage object which contains both metadata (header information) and raw data. All FabioImage objects...
FDMNES
The aim of the FDMNES project is to supply to the community a user friendly code to simulate x-ray spectroscopies, linked to the real absorption (XANES, XMCD) or resonant scattering (RXD) of the synchrotron radiation. This ab initio approach, wants t...
FEFF9
Condensed matter code for modelling x-ray and electron spectroscopies and materials properties. FEFF is an automated program for ab initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS), X-ray Absorption Near-Edge Structur...
FIT2D
FIT2D is a general purpose 1 and 2 dimensional data analysis program. It is used for both interactive and "batch" data processing, and is used for different purposes. Calibration and correction of detector distortions is one of the main uses of FIT...
Fox/ObjCryst++
The FOX program was made for ab initio crystal structure solution from diffraction data (mostly powder diffraction data). Its most interesting features for ab initio structure determination are: * a versatile description of the crystal contents:...
freeart
ART algorithms for fluorescence and transmission tomography reconstructions. Fluorescence absorption for the incoming and outgoing beams are taken into account.
freesas
Small angle scattering tools … but unlike most others, free and written in Python. The FreeSAS tool suite is licensed under the MIT license.
GATE
GATE is an opensource software package developed by the international OpenGATE collaboration and dedicated to numerical simulations in medical imaging and radiotherapy. It currently supports simulations of Emission Tomography (Positron Emission To...
GEANT4
Toolkit for the simulation of the passage of particles through matter. Main applications: high energy, nuclear and accelerator physics, as well as studies in medical and space science.
GENFIT (and SASMOL)
GENFIT is a software tool for analysing small-angle scattering (SAS) data from X-ray (SAXS) or neutron (SANS) experiments. It reads in a set of one-dimensional scattering curves and fits them using different kinds of models. SAS curves calculated fro...
GNXAS
The GNXAS package is a computer code for EXAFS data analysis based on multiple-scattering (MS) calculations and a rigorous fitting procedure of the raw experimental data. The main characteristic of the software are: + atomic phase shifts calculation...
GROMACS
GROMACS (GROningen MAchine for Chemical Simulations) is a molecular dynamics and energy minimization package mainly designed to simulate the Newtonian equations of motion for systems with hundreds to millions of particles, typically of proteins, lipi...
H5Web
H5Web is a web-based HDF5 file viewer with NeXus support. It allows for the browsing and inspecting of the hierarchical structure of HDF5 files, as well as visualising their datasets as basic plots (1D, 2D). With H5Web, our intent is to provide sy...
ICSD
Inorganic Crystal Structure Database, containing about 185,000 peer-reviewed data entries of inorganic and related structures, including their atomic coordinates dating back to 1913. It is produced cooperatively by FIZ Karlsruhe and the National Inst...
idltomo
a graphical user interface to manage tomography data preprocessing, reconstruction and visualizaton based upon IDL and PyHST packages.
Materials Studio
Materials Studio is a modeling and simulation environment designed to allow to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. With it one can construct, manipulate and view m...
MAUD
Materials Analysis Using Diffraction: A Rietveld extended program to perform combined analyses. It can be used to fit diffraction, fluorescence and reflectivity data using X-ray, neutron, TOF or electrons
MOLDY
Moldy is a C program for performing molecular-dynamics simulations of solids and liquids using periodic boundary conditions. The model system is completely specified in a run-time input file and may contain atoms, molecules or ions in any mixture. M...
MOSFLM
Mosflm can process diffraction images from a wide range of detectors and produces, as output, an MTZ file of reflection indices with their intensities and standard deviations (and other parameters). This MTZ file is passed onto other programs of the...
MXAN
MXAN performs a quantitative analysis of the XANES energy range. This is based on a comparison between experimental data and many theoretical spectra that are calculated by varying selected structural parameters of an initial putative structure, i.e....
NRS
NRS is a fitting and simulation routine for nuclear resonant scattering, based on CONUSS (s. the related catalogue entry). It can fit and simulate both spectra in the time domain and in the energy domain. The program allows for three different scatte...
nxtomomill
nxtomomill provide a set of applications to convert tomography acquisition made from bliss (@ESRF) from their original file format (.edf, .h5) to a Nexus compliant file format (using NXtomo)
OASYS
OASYS (OrAnge SYnchrotron Suite) is an open-source Graphical Environment for optic simulation software packages used in synchrotron facilities, based on [Orange 3](http://orange.biolab.si/orange3/). It includes SHADOWOUI, a port to the [SHADOW](http...
OCEAN
OCEAN is a versatile package for performing first-principles calculations of core edge spectroscopy. The many-body method is based on ground-state density-functional theory (DFT) and uses the Bethe-Salpeter equation. OCEAN utilizes the programs ABINI...
ORCA
ORCA is a modern electronic structure program package written by Frank Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a varie...
P
Combined EXAFS and XRPD data analysis with EXAFS full multiple scattering calculations and whole-spectrum fitting. A code designed to maximise the usefulness of the EXAFS technique in the investigation of crystalline materials which powder diffractio...
PDFgetX3
PDFgetX3 is a command-line utility for converting X-ray powder diffraction data to atomic pair distribution functions (PDF) in automated batch processing. The interactive mode provides complete access to all parameters and intermediate results, as we...
Phenix
PHENIX is a software suite for automated macromolecular structure determination that can rapidly arrive at an initial partial model of a structure without significant human intervention, given moderate resolution and good quality data. This has been...
PtyPy
Framework for scientific ptychography including suitable classes for many concepts of ptychography
PyFAI
pyFAI is an azimuthal integration library that tries to be fast (as fast as C and even more using OpenCL and GPU). It is based on histogramming of the 2theta/Q positions of each (center of) pixel weighted by the intensity of each pixel, but parallel...
PyHST2
Hybrid distributed code for high speed tomographic reconstruction with iterative reconstruction and a priori knowledge capabilities. PyHST2 (formerly known as PyHST) has been engineered to sustain the high data flow typical of the third generation sy...
PyMca
X-ray Fluorescence Toolkit (visualization and analysis of energy-dispersive X-ray fluorescence data). . The program allows both interactive and batch processing of large data sets and is particularly well suited for X-ray imaging. Its implementation...
PyNX
Python toolkit for accelerated Nano-structures Crystallography and Coherent X-ray Imaging techniques. The software included in this package can be used for: 1. the computing of X-ray scattering using graphical processing units 2. X-ray wavefield...
Quantum Espresso
Quantum ESPRESSO (QE) is an integrated suite of Open-Source computer codes for ab initio quantum chemistry methods of electronic-structure calculations and materials modeling at the nanoscale. It is based on density functional theory, density functio...
Quanty
Quanty is a script language which allows the user to program quantum mechanical problems in second quantization and when possible solve these. It can be used in quantum chemistry as post Hartree-Fock or in one of the LDA++ schemes. (self consistent f...
REFTIM
The program REFTIM calculates and fits the time spectra of nuclear resonant reflectivity, delayed and prompt reflectivity curves and the corresponding conversion electron Mössbauer spectra (CEMS) for any multilayer structure containing 57Fe, 151Eu, 1...
RFit2000
RFIT2000 fits X-ray and neutron reflectivity data. The search of global minima is done via successive descent from local minima. This method can be treated as a two stage loop repeated consequently. The first stage is the local minimization with the...
ROD
ROD is a program that can be used to do a refinement of a surface structure using surface X-ray diffraction data. All main features one encounters on surfaces, like roughness, relaxations, reconstructions and multiple domains, are taken into account...
SASfit
SASfit has been written for analyzing and plotting small angle scattering data. It can calculate integral structural parameters like radius of gyration, scattering invariant, Porod constant. Furthermore it can fit size distributions together with sev...
SAXSutilities
Matlab based graphical user interfaces for the online processing and analysis of Small Angle X-ray Scattering data. In particular: -online treatment and fitting of SAXS data -averaging, background subtraction, normalization of ASCII data, etc. -pr...
SHARP/autoSHARP
SHARP is a computer program for macromolecular crystallography. It operates on reduced, merged and scaled data from SIR(AS), MIR(AS) and MAD experiments, refines the heavy-atom model, helps detect minor or disordered sites using likelihood-based resi...
SHELX
SHELX is a set of programs for the determination of small (SM) and macromolecular (MM) crystal structures by single crystal X-ray and neutron diffraction. In the program suite: SHELXT extracts the Laue group, cell dimensions and types of element...
silx
The silx project aims at providing a collection of Python packages to support the development of data assessment, reduction and analysis applications at synchrotron radiation facilities. The purpose is to deliver reading/writing of different file for...
SPR-KKR
The SPRKKR band structure package allows to calculate the electronic structure of arbitrary 3-D periodic systems, including systems with chemical disorder. The treatment of 2-D periodic systems (e.g. surfaces) can be done at the moment only by usin...
tomogui
Graphical user interface for tomography reconstruction. Handle - FBP (based on silx FBP) - ART transmission and fluorescence (based on freeart)
tomwer
Tomwer is offering tools to automate acquisition and reconstruction processes for Tomography. It contains: - a library to access each acquisition process individually - gui and applications to control main processes (reconstruction, data tra...
TOPAS
Profile and structure analysis software for powder and single crystal data XRD. Profile and structure analysis by integrating a large wealth of profile fitting techniques as well as related applications. Single Line Fitting Indexing (LSI an...
Unscrambler X
Commercial software product for multivariate data analysis, used for calibration of multivariate data which is often in the application of analytical data such as near infrared spectroscopy and Raman spectroscopy, and development of predictive models...
VASP
VASP is an ab initio simulation package based on DFT. It is used for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics from first principles. VASP computes an approximate solution to...
VGStudio MAX
VGStudio MAX is a high-end software for the visualization and analysis of CT data in combination with the optional add-on modules 'Coordinate Measurement', 'Nominal/Actual Comparison', Porosity/Inclusion Analysis', 'Wall Thickness Analysis', 'Fiber...
WIEN2k
The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the m...
X-SOCS
The X-ray Strain Orientation Calculation Software (X-SOCS) is a user-friendly program, which has been developed at ID01 for analysis of the spec-file and images recorded during continuous mapping measurements. X-SOCS aims at retrieving strain and til...
XDS
X-ray Detector Software for processing single-crystal monochromatic diffraction data recorded by the rotation method. It processes a sequence of adjacent, nonoverlapping rotation images collected from a single-crystal at a fixed X-ray wavelength an...
XDSAPP
XDSAPP is a graphical user interface for the processing of diffraction data sets using XDS. It automates the data hadling and generates graphical plots of various data set statistics provided by XDS and other programs. By incorporating additional sof...
XMI-MSIM
XMI-MSIM is an open source tool designed for predicting the spectral response of energy-dispersive X-ray fluorescence spectrometers using Monte Carlo simulations. It comes with a fully functional graphical user interface in order to make it as user f...
XOP (includes SHADOWVUI)
XOP (X-ray Oriented Programs) is a widget-based driver program used as a common front-end interface for modelling of x-ray sources characteristics of optical devices (mirror, filters, crystals, multilayers, etc.); multipurpose data visualizations a...
xraylib
Quantitative estimate of elemental composition by spectroscopic and imaging techniques using X-ray fluorescence requires the availability of accurate data of X-ray interaction with matter. Although a wide number of computer codes and data sets are re...
XRDUA
software package developed by the Antwerp X-ray Imaging/Instrumentation Laboratory (AXiL) at the University of Antwerp. Its main purpose is to automate the processing of two dimensional x-ray diffraction images from scanning micro-XRPD or micro-XRPD...
| Username | Location | About |
|---|---|---|
| Marius Retegan | - | - |
