| Software Name | Versions | Prog Languages | Beamlines | Comments | Source Code | Documentation | Download Page | Installation Page | Websites | Tutorials | Publications | Debian Packages | Executables | Dependencies | Short Description | Inputs | License | Open Source | Operating Systems | Outputs | Purposes | Techniques | GPU | Apptainer |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3D_Slicer | 5.10.0 (stable) 5.11.0 (preview) | C++ | — | — | Link | Link | Link | — | — | — | — | — | — | BSD type | True | Linux, Mac, Windows | — | Segmentation, Visualization | — | False | False | |||
| ABINIT | 10.4.5 | Python | GALAXIES, SEXTANTS | — | Link | Link | Link | — | — | — | — | — | True | — | — | Analysis | IXS, RIXS, Materials | False | False | |||||
| ADXV | — | — | PROXIMA-1, PROXIMA-2A | Area Detector X-ray Viewer (ADXV) | — | Link | Link | — | — | — | — | — | — | — | — | True | — | — | Reduction | MX | False | False | ||
| ALBULA | — | — | — | Requires a graphic card Running ALBULA on your local machine offers better stability and performance. Running ALBULA remotely (SSH, VNC, etc.) can cause OpenGL forwarding issues in conjunction with certain driver combinations. | — | — | — | Link | — | — | — | — | LBULA is DECTRIS’ dedicated software for display and analysis of image data from X-ray and electron detectors. It consists of the standalone ALBULA viewer and the Python programming interface ALBULA API | — | False | Linux, Mac, Windows | — | — | — | True | False | |||
| AlphaFold | v2.3.2 (src) | — | PROXIMA-1, PROXIMA-2A | — | Link | — | — | — | — | — | — | — | — | TensorFlow, JAX | — | — | Apache 2.0 | True | — | — | Analysis | MX | False | False |
| ANA-ROD | version 1.7 (2019-07-11) | C | CRISTAL, DIFFABS, SIRIUS, SIXS | Executables and sources are provided. Standard and extended versions are available. To compile and link the ANA-ROD programs on Linux, you need the PGPLOT interface libraries. Terminal-based command-line interface (GUI only for Windows). | — | Link | Link | — | — | — | — | gcc, pgplot (version 5.2.2) | — | — | Licensing Issue | True | Linux, Windows | — | Analysis | XRD, Diffraction (surface) | False | False | ||
| ARPYS | — | — | ANTARES, CASSIOPEE, GALAXIES, HERMES, PLEIADES, TEMPO | package name is 'python3-arpys' in debian | Link | Link | — | — | — | — | — | — | — | True | — | — | Reduction | XPS, ARPES | False | True | ||||
| ASE | 3.29.0 (21 June 2026) 3.28.0 (17 March 2026) 3.28.0-2 (trixie testing) 3.27.0 (28 December 2025) 3.26.0 (12 August 2025) 3.24.0 (trixie stable) | — | DESIRS, SIXS | Apptainer -- the command 'ase test' fails | Link | Link | — | Link | — | — | — | python >= 3.9, numpy, scipy, matplotlib, flask, pytest, pytest-mock, pytest-dist, spglib | Atomic Simulation Environment (ASE) ASE is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. | — | GNU LGPL | True | — | — | — | — | False | True | ||
| Astra | 2.3.1 | — | ANATOMIX, NANOSCOPIUM, PSICHE | — | — | Link | — | — | — | — | — | — | — | — | True | Linux, Windows | — | Reduction | Tomography | True | False | |||
| ATSAS | 4.1.0 | — | MARS, SIRIUS, SWING | need registration | — | Link | Link | — | — | — | — | — | — | — | True | Linux, Mac, Windows | — | Analysis | SAXS | False | False | |||
| Avizo | — | — | ANATOMIX, NANOSCOPIUM, PSICHE | — | — | Link | — | — | — | — | — | — | — | — | — | False | — | — | Analysis | Tomography | False | False | ||
| Avogadro2 | — | C++, Python | SIRIUS | has plugins | Link | Link | Link | Link | — | — | — | an advanced molecular editor designed use in computational chemistry, molecular modeling, bioinformatics, materials science and related area. | — | BSD 3-Clause | True | Linux, Mac, Windows | — | — | — | False | False | |||
| aXis2000 | 01 Jan 2026 10 Apr 2025 | — | ANTARES, CASSIOPEE, GALAXIES, HERMES, METROLOGIE, PLEIADES, PSICHE, TEMPO | Requires IDL (IDL v6.3 can downloaded on the website) IDL Virtual Machine version of aXis2000 is also available | — | Link | — | — | — | — | — | IDL | — | — | True | Mac, Windows | — | Analysis, Reduction | XPS, ARPES, Multispectral 2D Imaging | False | False | |||
| BeStSel | — | — | — | — | — | — | — | — | — | — | — | — | BeStSel (Beta Structure Selection) freely accessible webserver for secondary structure determination and fold recognition from protein circular dichroism Spectra see "Soleil Software Documentation" | — | False | — | — | — | — | False | False | |||
| Binoculars | v0.0.19 | Python | CRISTAL, DIFFABS, SIRIUS, SIXS | Sur Debian, il y a deux paquets (binoculars et python3-binoculars). Cela permet d'avoir accès à quatre exécutables (binoculars, binoculars-gui, binoculars-fitaid et binoculars-processgui). Appainer -- Erreur liée à QT (error creating runtime directory '/run/user/1000') | Link | Link | — | — | — | — | binoculars binoculars-fitaid binoculars-gui binoculars-processgui binoculars-server | python3-binoculars, python3-numpy, python3 (any) | BINoculars is a tool for data reduction and analysis of large sets of surface diffraction data that have been acquired with a two-dimensional X-ray detector. | — | GNU GPL | True | Linux | — | Reduction | XRD, Diffraction (surface) | False | True | ||
| BioXTAS-RAW | 2.4.1 (2026-01-20) 2.4.0 (2025-11-19) 2.3.1 (2025-06-30) 2.3.0 (trixie, 2024-06-29) 2.2.1 (bookworm; 2023-06-22) | Python | MARS, SIRIUS, SWING | Debian package is python3-bioxtasraw Broken on trixie | Link | Link | Link | Link | — | — | — | bioxtas_raw | — | — | GPLv3 | True | Linux, Mac, Windows | — | Reduction | SAXS | False | False | ||
| BornAgain | 23.0 (src, 23 May 2025) 22.0 (trixie) 1.19.0-3 (bookworm) | C++ | CRISTAL, DIFFABS, SIRIUS, SIXS | GUI includes Python bindings debian = bookworm (OK), trixie (NOT OK) | Link | Link | Link | Link | — | — | bornagain | — | — | GPLv3 | True | Linux, Mac, Windows | — | Analysis | XRD, Diffraction (surface), XRR, GISAXS | False | False | |||
| CasaXPS | 2.3.26 | — | — | — | — | — | Link | — | — | — | — | — | Powerful analysis techniques for both spectral and imaging data The system originally designed for XPS and Auger data Now offers features covering a wide range of analytical techniques including ToF SIMS, dynamic SIMS and many more | — | False | Windows | — | — | XPS | False | False | |||
| CCTBx | — | — | PROXIMA-1, PROXIMA-2A | — | — | Link | Link | — | — | — | — | — | — | — | True | Linux, Mac, Windows | — | Reduction | MX | False | False | |||
| CDToolsX | — | C++ | DISCO | — | — | — | — | — | — | — | — | Qt 5.7 | — | — | True | Windows | — | Analysis | — | False | False | |||
| ChimeraX | 1.10.1 | — | — | UCSF Chimera is legacy software, meaning that it is no longer being developed or supported Commercial licenses for UCSF ChimeraX and UCSF Chimera are nonexclusive, nontransferable, and last for 3 years from the date of issuance. No free trials are offered | — | Link | Link | — | — | — | — | — | a molecular visualization program | — | False | Mac | — | — | — | False | False | |||
| cif2hkl | — | — | — | — | — | — | — | — | — | — | — | — | — | False | — | — | — | — | False | False | ||||
| Code::Blocks | 25.03 (latest) 25.03 (trixie) | — | — | — | — | Link | Link | — | — | — | — | The free C/C++ and Fortran IDE | — | GPLv3 | True | Linux, Mac, Windows | — | IDE | — | False | True | |||
| Coot | 1.1.17 (latest) 1.1.15 (trixie) | — | — | Appainer -- Erreur liée à la création d'un fichier (unable to create directory '/run/user/1000/dconf' Read-only file system.) | Link | Link | Link | — | — | — | — | Coot is for macromolecular model building, model completion and validation, particularly suitable for protein modelling using X-ray data. | — | False | — | — | — | — | False | True | ||||
| CorreliQ4 | — | Matlab | — | — | — | — | — | — | — | — | — | — | A software for-finite-element-displacement field measurements by digital image correlation | — | False | — | — | — | — | False | False | |||
| CP2K | 2025.2 (July 23, 2025) 2025.1 (trixie) | Fortran08 | — | — | Link | Link | Link | Link | — | a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. | — | GNU GPL | True | Linux, Mac, Windows | — | — | — | True | True | |||||
| CREST | — | — | DESIRS | CREST = Conformer-Rotamer Ensemble Sampling Tool. | Link | Link | — | Link | — | — | — | for the automated exploration of the low-energy molecular chemical space. | — | LGPL-3.0 | True | Linux | — | — | — | False | False | |||
| CrysAlisPro | — | — | CRISTAL | — | — | — | — | — | — | — | — | — | — | — | True | — | — | Reduction | XRD, Diffraction (monocrystal) | False | False | |||
| CrysFML | — | — | CRISTAL, DIFFABS, MARS, PSICHE, PUMA | — | — | Link | Link | — | — | — | — | — | — | — | — | True | Linux, Mac, Windows | — | Analysis | XRD, Diffraction (powder) | False | False | ||
| CrysPy | v0.8.0 | — | ANATOMIX, ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, NANOSCOPIUM, ODE, PSICHE, ROCK, SAMBA, SEXTANTS | — | Link | Link | — | — | — | — | — | — | — | — | — | True | — | — | Analysis | XAS, XANES, EXAFS, IXS, RIXS | False | False | ||
| cSAXS_PtychoShelves | — | — | CRISTAL, SEXTANTS, SWING | — | — | Link | — | — | — | — | — | — | — | — | — | True | — | — | Reduction | Ptychography, CXI, CDI | True | False | ||
| DARTS | — | — | — | — | — | — | — | — | — | — | — | — | True | — | — | — | — | False | False | |||||
| DENSS | v1.8.7 (latest) v1.8.6 (PyPI) v0.0.1 (debian trixie or bookworm) | — | MARS, SIRIUS, SWING | python3-denss (trixie) | Link | Link | Link | Link | best_enantiomers.sh denss.align.py denss.align2xyz.py denss.align_and_average.py denss.align_by_principal_axes.py denss.all.py denss.average.py denss.calcfsc.py denss.fit_data.py denss.get_info.py denss.mrcops.py denss.pdb2mrc.py denss.py denss.refine.py denss.rho2dat.py fsc2res.py superdenss | Python (3.6+)., NumPy (v1.10+), SciPy | DENsity from Solution Scattering (DENSS) an algorithm for calculating 3D particle electron densities directly from 1D solution scattering data | — | GPLv3 | True | — | — | Analysis | SAXS | True | False | ||||
| DFTB+ | 25.1 (2025-12-18) | Fortran90 | DESIRS | — | Link | Link | Link | — | — | — | — | for carrying out fast quantum mechanical atomistic calculations based on the Density Functional Tight Binding method. | — | LGPL-3.0 | False | — | — | — | — | False | False | |||
| DIALS | — | — | PROXIMA-1, PROXIMA-2A | — | — | Link | Link | — | — | — | — | — | — | True | Linux, Mac, Windows | — | Reduction | MX | False | False | ||||
| Dioptas | 0.7.1 | — | CRISTAL, DIFFABS, MARS, PSICHE, PUMA | — | Link | Link | — | — | — | — | — | — | — | — | GNU GPL | True | Windows | — | Analysis | XRD, Diffraction (monocrystal), Diffraction (powder) | True | True | ||
| dmrgpp | — | — | SEXTANTS, GALAXIES | — | Link | — | — | — | — | — | — | — | Dioptas is a Python-based program for on-the-fly data processing and exploration of two-dimensional X-ray diffraction area detector data. | — | True | — | — | Analysis | IXS, RIXS | False | False | |||
| Dragonfly | — | — | ANATOMIX, SWING | Many license models | — | — | — | — | — | — | — | — | — | — | False | — | — | Analysis, Filtering, Segmentation, Visualization | — | True | False | |||
| Dyna | — | — | — | — | Link | Link | — | — | — | — | — | — | — | — | — | MIT | True | Linux, Mac, Windows | — | — | — | False | False | |
| Elk-LAPW | 10.5.16 | — | SEXTANTS, GALAXIES | — | — | Link | Link | — | — | — | — | — | — | True | — | — | Analysis | IXS, RIXS, Materials | False | False | ||||
| Fastosh | v1.0.9 (17 juin 2025) | Matlab | ANATOMIX, ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, NANOSCOPIUM, ODE, PSICHE, ROCK, SAMBA | no git repository GUI Requires a MathWorks License | — | Link | Link | — | — | — | — | Developped by SAMBA, but can be applied to beamlines doing XAFS XAFS = X-ray Absorption Fine Structure (XANES + EXAFS) | — | GPLv3 | True | Linux, Mac, Windows | — | Reduction | XAS, XANES, EXAFS | False | False | |||
| FDMNES | — | — | ANATOMIX, ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, NANOSCOPIUM, ODE, PSICHE, ROCK, SAMBA | no src | — | Link | Link | — | — | — | — | — | — | — | True | — | — | Analysis | XAS, XANES, EXAFS | False | False | |||
| FEFF | — | — | ANATOMIX, ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, NANOSCOPIUM, ODE, PSICHE, ROCK, SAMBA | — | — | Link | Link | — | — | — | — | — | — | True | — | — | Analysis | XAS, XANES, EXAFS | False | False | ||||
| Fiji | — | — | DIFFABS, HERMES, METROLOGIE, PSICHE | — | — | — | Link | — | — | — | — | — | — | — | True | — | — | Reduction | XRD, Diffraction (liquid), Multispectral 2D Imaging | False | False | |||
| Fit2D | — | — | DIFFABS, HERMES, METROLOGIE, PSICHE | old but still highly used | — | — | — | — | — | — | — | — | — | — | True | Mac, Windows | — | Reduction | Multispectral 2D Imaging | False | False | |||
| Fox | 2024.1 (src, August 2024) 2022.1-2 (trixie) | C++ | CRISTAL, DIFFABS, MARS, PSICHE, PUMA | objcryst-fox in trixie Free Objects for Xtallography | Link | Link | Link | Link | — | — | program for the ab initio structure determination from powder diffraction | — | GPLv2 | True | Linux, Mac, Windows | — | Analysis | XRD, Diffraction (powder) | False | False | ||||
| Foxtrot | — | — | MARS, SIRIUS, SWING | — | — | — | Link | — | — | — | — | — | foxtrot | — | — | True | — | — | Reduction | SAXS | False | False | ||
| FullProf | — | — | CRISTAL, DIFFABS, MARS, PSICHE, PUMA | — | — | Link | Link | — | — | — | — | — | — | — | True | — | — | Analysis | XRD, Diffraction (powder) | False | False | |||
| gdpc | 2.2.5 (src) | — | — | source code as tar.gz | Link | — | — | — | — | — | — | a program for visualising molecular dynamic simulations gdpc reads xyz input and custom formats and can write out pictures of the frames | — | GNU GPL | True | — | — | — | — | False | False | |||
| GenX | v3.7.13 (src) 3.7.9+dfsg-1 (debian, stable + testing) | Python | CRISTAL, DIFFABS, SIRIUS, SIXS | debian pkg is python3-genx (version is 3.8.0+dfsg-1) -> works OK FAILED to install (debian, src, pip, uv) GUI | Link | Link | Link | Link | genx genx_server | python >= 3.6 (recommend >= 3.8), wxPython > 4.0 (recommend >= 4.1), numpy > 1.0, scipy > 0.5, matplotlib > 0.9, platformdirs, h5py, orsopy >= 1.2.0 | Program using the differential evolution algorithm for fitting, primarily, X-ray and neutron reflectivity data, lately also surface x-ray diffraction data. | — | GPLv3 | True | Linux, Mac, Windows | — | Analysis | XRD, Diffraction (surface), XRR | False | True | ||||
| gHKL | 5.1.3-1 (trixie) | — | CRISTAL, DIFFABS, MARS, PSICHE, PUMA | — | — | — | — | — | — | — | binoculars-ng ghkl | — | — | True | — | — | Reduction | XRD, Diffraction (powder) | False | True | ||||
| GIDVis | v2020-06-30 | Matlab | SIRIUS | GUI | Link | Link | Link | — | — | — | A modular MATLAB program to analyze grazing incidence X-ray diffraction images. | *.tif, *.edf, *.cbf, *.mccd, etc. | GPLv3 | False | Linux, Windows | — | Analysis, Visualization | GIXD, GIWAXS | False | False | ||||
| gnuplot | 6.0.3 (June 2025, src, stable) 6.0.2+dfsg1-1 (trixie) | — | — | — | Link | Link | Link | — | — | — | a portable command-line driven graphing utility. | — | False | Linux, Mac, Windows | — | Visualization | — | False | True | |||||
| GPAW | — | — | SEXTANTS, GALAXIES | — | Link | Link | Link | — | — | — | — | — | Python 3.9 or later, ASE, NumPy, SciPy, LibXC, A C compiler, A BLAS library | — | — | GPLv3 | True | — | — | Analysis | IXS, RIXS, Materials | False | False | |
| GROMACS | 2025.3 | — | — | — | — | Link | Link | Link | — | A free and open-source software suite for high-performance molecular dynamics | — | GNU LGPL | True | Linux, Mac, Windows | — | — | — | True | False | |||||
| GSAS-2 | v1.0.1 (src) | — | CRISTAL, DIFFABS, MARS, PSICHE, PUMA | — | Link | — | Link | — | — | — | — | — | — | — | True | — | — | Analysis | XRD, Diffraction (powder) | False | False | |||
| Gwalhir | v0.0.5 (src) | — | CRISTAL, SEXTANTS, SWING | — | Link | — | — | — | — | — | — | — | — | — | — | GPLv3 | True | — | — | Reduction | Ptychography, CXI, CDI | False | False | |
| Gwyddion | 2.69 | — | DIFFABS, HERMES, METROLOGIE, PSICHE | Packages in Ubuntu 20.04 are unfortunately completely broken. The program runs but without any modules – making it useless. You need to use the PPA | Link | Link | Link | — | — | — | Scanning Probe Microscopy visualization and analysis tool | — | True | Linux, Mac, Windows | — | Analysis | Multispectral 2D Imaging | False | True | |||||
| h5py | — | — | SWING | — | Link | Link | — | Link | — | — | — | — | — | — | — | BSD 3-Clause | True | Linux, Mac, Windows | — | — | — | False | False | |
| HKL2000 | — | — | PROXIMA-1, PROXIMA-2A | — | — | Link | Link | — | — | — | — | — | — | — | True | — | — | Reduction | MX | False | False | |||
| Horae | 0.9.27 071~svn537+ds1-2 (trixie) | — | ANATOMIX, ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, NANOSCOPIUM, ODE, PSICHE, ROCK, SAMBA | It contains the binairies athena and artemis Apptainer -- hence, there is two apptainers (one for athena, one for artemis) | Link | Link | — | — | — | — | — | — | A comprehensive XAS data analysis system using Feff and Ifeffit or Larch | — | perlartistic | True | Mac, Windows | — | Reduction | XAS, XANES, EXAFS | False | True | ||
| HyperSpy | 2.3.0 (src) | Python | DIFFABS, HERMES, METROLOGIE, PSICHE | — | Link | Link | Link | — | — | — | — | — | — | True | — | — | Analysis | Multispectral 2D Imaging | False | False | ||||
| IFEFFit | — | — | ANATOMIX, ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, NANOSCOPIUM, ODE, PSICHE, ROCK, SAMBA | IFEFFIT has been replaced by Larch | — | — | Link | — | — | — | — | — | — | True | — | — | Analysis | XAS, XANES, EXAFS | False | False | ||||
| IgorPro | 9 | — | ANTARES, CASSIOPEE, GALAXIES, HERMES, PLEIADES, TEMPO | — | — | — | Link | — | — | — | — | — | Technical graphing and data analysis software for scientists and engineers | — | True | Mac, Windows | — | Analysis | ARPES, XPS | False | False | |||
| ilastik | Release Candidate 1.4.2 (27 May 2026) Release 1.4.1.post1 (31 May 2025) | Python | — | — | Link | Link | Link | Link | — | — | — | — | — | — | GPLv3 | False | Linux, Mac, Windows | — | — | — | False | False | ||
| ImageJ | 1.54p (src, 17 February 2025) 1.54g-1 (trixie) | — | AILES, DIFFABS, DESIRS, DISCO, HERMES, LUCIA, METROLOGIE, PSICHE, SEXTANTS, SIRIUS, SMIS | — | Link | Link | Link | Link | — | — | imagej | Java image processing program | — | True | Linux, Mac, Windows | — | Reduction | XRD, Diffraction (liquid), Multispectral 2D Imaging | False | True | ||||
| IMOD | — | — | ANATOMIX, NANOSCOPIUM, PSICHE | — | — | — | Link | — | — | — | — | — | — | — | True | Linux, Mac, Windows | — | Analysis | Cryo-EM, Tomography | False | False | |||
| Jana | — | — | CRISTAL, DIFFABS, MARS, PSICHE, PUMA | — | — | — | — | — | — | — | — | — | — | — | True | Linux, Windows | — | Analysis | XRD, Diffraction (monocrystal), Diffraction (powder) | False | False | |||
| JupyterLab | v4.4.8 (src) 4.0.11+ds1+~cs11.25.27-7 (trixie, stable) | — | — | — | Link | — | — | Link | — | — | — | — | — | True | — | — | — | — | False | False | ||||
| LabPlot | 2.12.1 (src, 18 August 2025) | — | — | Segmentation Fault, does not work on trixie (borken) | Link | Link | Link | — | — | — | Data Visualization and Analysis software | — | False | — | — | — | — | False | True | |||||
| LAMMPS | stable_22Jul2025 (src) 20250204+dfsg.1-2 (trixie) | C++ | — | — | Link | Link | Link | — | — | Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). | — | GNU LGPL | False | Linux, Mac, Windows | — | — | — | False | True | |||||
| LARCH | 2025.3.0 (src) | Python | ANATOMIX, ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, NANOSCOPIUM, ODE, PSICHE, PUMA, ROCK, SAMBA | GUI CLI debian package is named python3-xraylarch | Link | Link | Link | Link | — | epics_xrf gse_mapviewer larch_cli larch_server larch_xrd1d larch_xrf larix xasviewer | numpy, scipy, h5py, matplotlib | Larch is an open-source library and set of applications for visualizing, processing, and analyzing X-ray absorption and fluorescence spectroscopy data from synchrotron beamlines. While its origins and emphasis are in X-ray absorption fine-structure spectroscopy (XAS), including X-ray absorption near-edge spectroscopy (XANES) and extended X-ray absorption fine-structure spectroscopy (EXAFS), it also supports visualization and analysis tools for several related X-ray measurement modes. These include X-ray fluorescence (XRF) spectra and XRF and X-ray diffraction (XRD) images as collected at scanning X-ray microprobe beamlines. | — | MIT | True | Linux, Mac, Windows | — | Analysis | XAS, XANES, EXAFS | False | True | |||
| libHKL | — | — | CRISTAL, DIFFABS, SIRIUS, SIXS | This package is superceded by hkl-feedstock | — | — | — | — | — | — | — | — | — | True | — | — | Reduction | XRD, Diffraction (monocrystal), Diffraction (powder), Diffraction (surface) | False | False | ||||
| Libxy-bin | — | — | CRISTAL, DIFFABS, MARS, PSICHE, PUMA | — | — | — | — | — | — | — | — | — | — | — | True | — | — | Reduction | XRD, Diffraction (powder) | False | False | |||
| Mantis | 2.3.02 (src) 3.2.9 (pypi) 3.2.2 (trixie) | Python | ANATOMIX, ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, NANOSCOPIUM, ODE, PSICHE, ROCK, SAMBA | Multivariate ANalysis Tool for Spectromicroscop (MANTiS) mantis-xray (package name in trixie) | Link | Link | Link | — | — | — | PyQt5, Numpy, Scipy, Matplotlib, h5py, Python Imaging Library (PIL), lxml, PyQtGraph, scikit-image, netcdf4-python (Optional) | MANTiS is an open-source Python tool designed for the automated multivariate analysis of X-ray spectromicroscopy data, where each pixel of an image is associated with a full X-ray absorption spectrum. It enables scientists to extract meaningful chemical and structural information from large, complex datasets. | — | GPLv3 | True | Linux, Mac, Windows | — | Analysis, Reduction | STXM, XAS, XANES, EXAFS | False | True | |||
| Match | 4.3 Build 360 (May 4, 2026) | — | CRISTAL, NANOSCOPIUM | — | — | Link | Link | — | — | — | — | — | a software for phase analysis using powder diffraction data Match compares the diffraction pattern of your sample to a database containing reference patterns in order to identify the phases which are present. | — | False | Linux, Mac, Windows | — | Reduction, Analysis | — | False | False | |||
| MAUD | — | — | CRISTAL, DIFFABS, SIRIUS, SIXS | — | Link | — | — | — | — | — | — | — | — | — | BSD 3-Clause | True | — | — | Analysis | XRD, Diffraction (surface) | False | False | ||
| MayaVi2 | — | — | — | Links to installation and documentation pages do not work | Link | Link | — | Link | — | — | — | — | — | — | False | — | — | — | — | False | False | |||
| MCR-ALS | — | — | ANATOMIX, ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, NANOSCOPIUM, ODE, PSICHE, ROCK, SAMBA | — | — | Link | — | — | — | — | — | — | — | MCR-ALS (Multivariate Curve Resolution - Alternating Least Squares) | — | True | — | — | Analysis | XAS, XANES, EXAFS | False | False | ||
| MMX-1 | — | — | ANATOMIX, NANOSCOPIUM, PSICHE | — | Link | — | — | — | — | — | — | — | — | — | MIT | True | Linux, Mac, Windows | — | Analysis | Tomography | False | False | ||
| MOSFLM | 7.4.0 | — | PROXIMA-1, PROXIMA-2A | issue with License | — | Link | — | — | — | — | — | — | — | — | — | True | — | — | Analysis | MX | False | False | ||
| Motofit | — | — | DIFFABS, HERMES, METROLOGIE, PSICHE | — | Link | — | — | — | — | — | — | — | — | — | — | True | — | — | Reduction | Multispectral 2D Imaging | False | False | ||
| MPES | 1.1.4 (src) | Python | ANTARES, CASSIOPEE, GALAXIES, HERMES, PLEIADES, TEMPO | — | Link | Link | — | — | — | — | — | — | — | MPES (Multidimensional PhotoEmission Spectroscopy) Distributed data processing routines for MPES. | — | True | — | — | Analysis | XPS, ARPES | False | False | ||
| Nabu | 2025.1.0 (src) 2024.2.1-1 (trixie) | — | ANATOMIX, NANOSCOPIUM, PSICHE | debian package is named python3-nabu Apptainer -- will be exectuted in a shell (/bin/bash) | Link | Link | — | Link | — | — | — | — | Nabu is a tomography software used at the European Synchrotron. | — | MIT | True | Linux | — | Reduction | Tomography | True | True | ||
| Napari | — | Python | — | has several plugins available | — | — | — | Link | — | — | — | Python 3.10 - 3.13 | A fast, interactive viewer for multi-dimensional images in Python | — | False | — | — | — | — | False | False | |||
| NavARP | v1.7.0 (src) v1.6.0.4 (trixie) | — | ANTARES, CASSIOPEE, GALAXIES, HERMES, PLEIADES, TEMPO | app can be launched with the command 'navarp' | Link | Link | — | — | — | — | — | — | — | — | True | Linux | — | Reduction | XPS, ARPES | False | True | |||
| OPUS | — | — | — | — | — | — | — | — | — | — | — | — | spectroscopy software for state-of-the-art measurement, processing and evaluation of IR, NIR and Raman Spectra | — | False | — | — | — | — | False | False | |||
| ORCA | 6.1 | — | — | Need to register for access to the download section OPI = The ORCA Python Interface (OPI), a Python library to create input and parse output of ORCA | — | Link | — | — | — | — | — | — | a powerful and versatile quantum chemistry software package | — | False | — | — | — | — | False | False | |||
| ovito | v3.13.1 | C++ | — | Open VIsualization TOol (ovito) Material modeling viewer | Link | Link | Link | Link | — | — | — | OVITO is a scientific data visualization and analysis software for atomistic, molecular and other particle-based simulations | — | GPLv3 | True | Linux, Mac, Windows | — | — | Materials | False | False | |||
| ParaView | v6.0.0 5.13.2+dfsg-3 (trixie) | — | — | — | Link | — | Link | — | — | — | — | open source post-processing visualization engine | — | BSD 3-Clause | False | Linux, Mac | — | Visualization | — | False | True | |||
| PDFgetX | v1.1 | YORICK | CRISTAL | — | — | — | — | — | — | — | — | — | program for obtaining an atomic pair distribution function (PDF) from x-ray powder diffraction data | — | False | Linux, Windows | — | — | — | False | False | |||
| PepsiSaxs | 2.9 | — | MARS, SIRIUS, SWING | — | — | — | Link | — | — | — | — | — | PEPSI (Polynomial Expansions of Protein Structures and Interactions) Pepsi-SAXS is new implementation of the multipole-based scheme initially proposed by Stuhrmann. | — | True | Linux, Mac, Windows | — | Analysis | SAXS | False | False | |||
| PtyPy | v0.9.0 (src) | Python | CRISTAL, SEXTANTS, SWING | — | Link | Link | — | — | — | — | — | — | PtyPy is a python package for the manipulation of and reconstruction from ptychographic datasets | — | True | — | — | Reduction | Ptychography, CXI, CDI | False | False | |||
| PyARPES | — | — | ANTARES | — | Link | Link | — | Link | — | — | — | Python 3.8 | — | — | GPLv3 | True | Linux, Mac, Windows | — | Analysis | ARPES | False | False | ||
| PyFAI | v2025.03 (src) 2025.03-1 (trixie) | — | DIFFABS, HERMES, MARS, METROLOGIE, PSICHE, SIRIUS, SWING | The aim of pyFAI is to be integrated into other tools like [PyMca] or [EDNA] or [LImA] with a clean pythonic interface. Apptainer -- in a shell where you can execute python3 and import pyFAI | Link | Link | — | Link | — | MX-calibrate check_calib detector2nexus diff_map diff_tomo eiger-mask peakfinder pyFAI-average pyFAI-benchmark pyFAI-calib pyFAI-calib2 pyFAI-diffmap pyFAI-diffmap-view pyFAI-drawmask pyFAI-integrate pyFAI-recalib pyFAI-saxs, pyFAI-waxs sparsify-Bragg | numpy, matplotlib, scipy, Cython, PyOpenCL, FabIO, h5py, silx | PyFAI is a python libary for azimuthal integration of X-ray/neutron/electron scattering data acquired with area detectors. | — | True | — | — | Reduction | Multispectral 2D Imaging, XRD, Diffraction (liquid), Diffraction (powder), SAXS | False | True | ||||
| PyHST2 | — | C, Python | ANATOMIX, NANOSCOPIUM, PSICHE | Python High Speed Tomographic reconstruction | Link | Link | — | Link | — | — | — | Python (2 ou 3), Cython, GCC, CUDA, HDF5, OpenMPI, FFTW3, OpenMP | In service at ESRF for phase-contrast and absorption tomography. This code has been engineered to sustain the high data flow typical of the third generation synchrotron facilities (10 terabytes per experiment) by adopting a distributed and pipelined architecture. The code implements, beside a default filtered backprojection reconstruction, iterative reconstruction techniques with a-priori knowledge | — | GPLv2 | True | Linux | — | Reduction | Tomography | True | False | ||
| PyImageTool | — | — | ANTARES, CASSIOPEE, GALAXIES, HERMES, PLEIADES, TEMPO | heavily inspired by the Igor Pro native Image Tool written by the Advanced Light Source (ALS). python3-pyimagetool (trixie) | Link | — | — | — | — | — | — | Python Image Tool for visualizing multidimensional data (up to four dimensions) using images. | — | True | Linux, Mac, Windows | — | Reduction | XPS, ARPES | False | False | ||||
| PyMCA | 5.9.5 (src, latest) 5.9.4 (trixie) | Python | ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, METROLOGIE, PLEIADES, PSICHE, PUMA, SAMBA, SIRIUS | — | Link | Link | Link | Link | — | — | python>3.8, numpy, fisk, h5py, Qt | PyMca is a collection of Python tools to assist on common data analysis problems. When first released (in 2004), its main motivation was X-Ray Fluorescence (XRF) Analysis, field for which is among the most complete solutions available. | — | MIT | True | Linux, Mac, Windows | — | Analysis, Reduction | Multispectral 2D Imaging, XRF | False | True | |||
| PyMOL | 3.1 | — | — | — | — | — | — | — | — | — | — | PyMOL is a user-sponsored molecular visualization system on an open-source foundation, maintained and distributed by Schrödinger. | — | True | Linux, Mac, Windows | — | — | — | False | False | ||||
| PyNX | — | — | CRISTAL, SEXTANTS, SWING | issue with license/patent | Link | — | Link | Link | — | — | pynx-cdi-analysis pynx-cdi-analysis.py pynx-cdi-id01 pynx-cdi-id10 pynx-cdi-regrid pynx-cdi-regrid.py pynx-cdi-simulation pynx-cristalpty.py pynx-cxipty.py pynx-hermespty.py pynx-holotomo-id16b pynx-id01cdi.py pynx-id01pty.py pynx-id10cdi.py pynx-id13pty.py pynx-id16a-nfpty.py pynx-id16apty.py pynx-info pynx-info.py pynx-nanomaxpty.py pynx-nanoscopiumpty.py pynx-nfp2nxtomo pynx-ptycho-analysis pynx-ptycho-analysis.py pynx-ptycho-cristal pynx-ptycho-cxi pynx-ptycho-hermes pynx-ptycho-id01 pynx-ptycho-id13 pynx-ptycho-id16a pynx-ptycho-id16a-nf pynx-ptycho-nanomax pynx-ptycho-nanoscopium pynx-ptycho-p06 pynx-ptycho-ptypy pynx-ptycho-simulation pynx-ptycho-tps25a pynx-ptypy.py pynx-resolution-FSC.py pynx-resolution-fsc pynx-simulationpty.py pynx-test pynx-test.py pynx-tps25apty.py | — | — | True | Linux, Mac, Windows | — | Reduction | Ptychography, CXI, CDI | True | False | ||||
| PyObjCryst | 2025.1.0 (src) | Python | CRISTAL, DIFFABS, MARS, PSICHE, PUMA | — | Link | — | — | — | — | — | — | — | libobjcryst, setuptools, numpy, python-dev, libboost-all-dev, scons | Python bindings to ObjCryst++, the Object-Oriented Crystallographic Library. | — | True | — | — | Reduction | XRD, Diffraction (powder) | False | False | ||
| pyROD | v0.7.5 (src) | Python | CRISTAL, DIFFABS, SIRIUS, SIXS | — | Link | — | — | — | — | — | — | — | — | PyRod is a python software developed to generate dynamic molecular interaction fields (dMIFs) and pharmacophore features based on analyzing the protein environment of water molecules in molecular dynamcis simulations. | — | True | — | — | Analysis | XRD, Diffraction (surface) | False | False | ||
| pySAXS | — | — | MARS, SIRIUS, SWING | — | Link | Link | — | — | — | — | — | — | numpy, scipy, qt | pySAXS an open source python package for SAXS data treatment. | — | MIT | True | Linux, Mac, Windows | — | Analysis | SAXS | False | False | |
| PyTorch | — | — | — | — | — | — | — | — | — | — | — | — | — | False | — | — | — | — | False | False | ||||
| PyVista | — | — | — | — | Link | Link | — | Link | — | — | vtk, numpy, matplotlib, pillow, imageio, pooch, scooby | Pythonic VTK is a high-level API to the Visualization Toolkit (VTK) mesh data structures and filtering methods for spatial datasets 3D plotting made simple and built for large/complex data geometries | — | False | Linux, Mac, Windows | — | — | — | False | False | ||||
| Quantum_Espresso | 7.4.1 6.7-3+b1 (trixie) | — | SEXTANTS, GALAXIES | Apptainer -- will launch the command 'pw.x' download requires to be registerred | — | Link | Link | — | — | — | Is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. | — | True | — | — | Analysis | IXS, RIXS, Materials | False | True | |||||
| Quanty | — | — | ANATOMIX, ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, NANOSCOPIUM, ODE, PSICHE, ROCK, SAMBA | — | — | Link | — | — | — | — | — | — | — | A quantum many body script language | — | True | Linux, Mac, Windows | — | Analysis | XAS, XANES, EXAFS | False | False | ||
| Quasar | — | — | SMIS | related to Orange | Link | Link | Link | — | — | — | Quasar is an open source project, a collection of data analysis toolboxes extending the Orange suite | — | False | Linux, Mac, Windows | — | — | — | False | False | |||||
| RAFT | — | — | ANATOMIX, NANOSCOPIUM, PSICHE | — | — | — | — | — | — | — | — | — | — | — | — | True | — | — | Reduction | Tomography | False | False | ||
| RefFIT | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | False | Windows | — | — | — | False | False | ||
| REFMAC | — | — | PROXIMA-1, PROXIMA-2A | — | — | Link | Link | — | — | — | — | — | — | True | Linux, Mac, Windows | — | Analysis | MX | False | False | ||||
| refnx | v0.1.60 (src) v0.1.53-1 (debian, stable) v0.1.58-2 (debian, testing) | Python | SIRIUS | GUI | Link | Link | — | Link | — | — | — | scipy.optimize | Python package for generalised curvefitting analysis, specifically neutron and X-ray reflectometry data | — | BSD 3-Clause | False | Linux, Mac | — | — | — | False | False | ||
| Relion | 5.0.1 (src) 3.1.3-4+b1 (trixie) | C++ | PROXIMA-1, PROXIMA-2A | REgularized LIkelihood OptimizatioN (RELION) relion-gui is the debian package name for the graphical interface apptainer cannot be build automatically, it must be customized in order to work (conflict between names relion and relion-gui) | Link | — | Link | — | — | — | — | a software package that employs an empirical Bayesian approach for electron cryo-microscopy (cryo-EM) structure determination. | — | GPLv2 | True | — | — | Analysis | MX | True | True | |||
| SASFit | 0.94.12 (src) | — | MARS, SIRIUS, SWING | — | Link | Link | — | — | — | — | — | — | — | — | True | — | — | Analysis | SAXS | False | False | |||
| SASView | 6.1.0 (3 July 2025) (src) 6.0.1 (trixie) | Python | MARS, SIRIUS, SWING | — | Link | Link | Link | — | — | — | — | sasview | Python >= 3.11 | SasView is software for the analysis of Small-Angle Scattering (SAS) data, including Spin-Echo SANS (SESANS) data | — | BSD 3-Clause | True | Linux, Mac, Windows | — | Analysis | SAXS | False | True | |
| SAVU | — | Python | ANATOMIX, NANOSCOPIUM, PSICHE | — | — | Link | — | Link | — | — | — | — | — | Savu is a Python package to assist with the processing and reconstruction of parallel-beam tomography data. | — | Apache 2.0 | True | — | — | Reduction | Tomography | False | False | |
| scikit-image | — | — | DIFFABS, HERMES, METROLOGIE, PSICHE | — | — | — | — | — | — | — | — | — | — | — | True | — | — | Analysis | Multispectral 2D Imaging | False | False | |||
| SESSA | — | — | ANTARES, CASSIOPEE, GALAXIES, HERMES, PLEIADES, TEMPO | — | — | — | — | — | — | — | — | — | — | — | True | — | — | Reduction | XPS, ARPES | False | False | |||
| ShelX | — | — | PROXIMA-1, PROXIMA-2A | need registration | — | Link | Link | — | — | — | — | — | — | — | True | — | — | Analysis | MX | False | False | |||
| Silx | v2.2.2 (src) 2.2.1+dfsg-3 (trixie) | — | ANTARES, DIFFABS, GALAXIES, LUCIA, MARS, PLEIADES, PUMA, SAMBA, SIRIUS | — | Link | Link | — | — | — | — | — | — | — | — | MIT | True | — | — | Reduction | XRF | False | True | ||
| SIMPLE | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | True | — | — | Reduction | Cryo-EM | False | False | ||
| spectragryph | v1.2.16 (2022-06-20) | — | — | — | — | Link | Link | — | — | — | — | — | — | — | False | Windows | — | — | — | False | False | |||
| SpectroChemPy | 0.8.1 | — | — | — | — | Link | — | Link | — | — | — | — | — | — | — | False | Linux, Mac, Windows | — | — | — | False | False | ||
| The_Unscrambler_X | 11.0 10.5 10.3 10.2 | — | SMIS | — | — | — | — | — | — | — | — | — | advanced multivariate data analysis software, provinding data visualization. | — | False | — | — | Analysis, Visualization | — | False | False | |||
| TomoPy | 1.15.2 (src) | Python | ANATOMIX, NANOSCOPIUM, PSICHE | — | Link | Link | — | Link | — | — | — | — | TomoPy is an open-source Python package for tomographic data processing and image reconstruction. | — | BSD 3-Clause | True | — | — | Reduction | Tomography | False | False | ||
| Tomwer | — | — | ANATOMIX, NANOSCOPIUM, PSICHE | — | Link | Link | — | — | — | — | — | — | — | — | True | — | — | Analysis | Tomography | False | False | |||
| UFO | — | C | ANATOMIX, NANOSCOPIUM, PSICHE | — | Link | Link | — | Link | — | — | ufo-launch ufo-mkfilter ufo-prof ufo-query ufo-runjson | — | — | LGPL-3.0 | True | Linux, Mac, Windows | — | Reduction | Tomography | True | False | |||
| US-SOMO | — | — | SWING | UltraScan Solution Modeler (US-SOMO). The latest version of US-SOMO has been integrated into UltraScan III versions 4.0. | Link | Link | Link | Link | — | — | — | — | processes atomic and lower-resolution bead model representations of biological and other macromolecules to compute various hydrodynamic parameters. | — | GNU LGPL | False | Linux | — | — | — | False | False | ||
| VASP | — | — | SEXTANTS, GALAXIES | — | — | Link | — | — | — | — | — | — | — | — | — | True | — | — | Analysis | IXS, RIXS | False | False | ||
| VESTA | 3.5.8 (Aug. 11 2022) | — | NANOSCOPIUM | A tarball is available for Linux (VESTA-gtk3.tar.bz2, latest stable version) | — | Link | Link | — | — | — | — | VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies. | — | VESTA license | False | Linux, Mac, Windows | — | Analysis, Visualization | — | False | False | |||
| veusz | 4.1 (src) 3.6.2-1.1 (trixie) | C++ | — | It can be used as a module in Python for plotting | Link | Link | Link | — | — | — | — | 2D and 3D scientific plotting application with graphical interface | — | GPLv2 | False | Linux, Mac, Windows | — | — | — | False | True | |||
| VMD | Version 1.9.3 (2016-11-30) | — | — | — | — | Link | Link | — | — | — | Visual Molecular Dynamics a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting. | — | False | Linux, Mac, Windows | — | — | — | False | False | |||||
| VSCode | — | — | — | — | — | Link | Link | — | — | — | — | — | — | — | MIT | True | Linux, Mac, Windows | — | — | — | False | False | ||
| VTK | 9.5.2 (src) | — | — | — | Link | — | Link | — | — | — | — | The Visualization Toolkit, an Object-Oriented Approach to 3D Graphics VTK is an open-source software system for image processing, 3D graphics, volume rendering and visualization. VTK includes many advanced algorithms (e.g., surface reconstruction, implicit modeling, decimation) and rendering techniques (e.g., hardware-accelerated volume rendering, LOD control). | — | BSD 3-Clause | False | Linux, Mac, Windows | — | — | — | False | False | |||
| Xcalibur | — | — | — | — | — | — | — | — | — | — | — | — | — | — | False | Windows | — | — | — | False | False | |||
| XCrySDen | 1.6 | — | — | — | — | Link | Link | Link | — | — | — | — | — | False | — | — | — | — | False | False | ||||
| XDS | — | — | PROXIMA-1, PROXIMA-2A | — | — | Link | Link | — | — | — | — | — | — | — | True | Linux | — | Reduction | MX | False | False | |||
| XMapTools | 4.5 (2026) | Matlab | — | — | Link | — | Link | Link | — | — | — | — | Matlab | Analyse quantitative des données chimiques de matériaux solides Domainesde la pétrologie, géochimie et sciences des matériaux Cartes de composition chimique en 1D, 2D ou 3D | — | Scientific Software Open Source Academic For Free License | True | Mac, Windows | — | Analysis, Visualization | — | False | False | |
| xraylib | 4.2.0 (src) | ANSI C | ANATOMIX, ANTARES, DIFFABS, GALAXIES, HERMES, LUCIA, MARS, NANOSCOPIUM, ODE, PSICHE, ROCK, SAMBA | — | Link | Link | Link | Link | — | — | xraylib provides access to some of the most respected databases of physical data in the field of X-rays. | — | True | Linux, Mac, Windows | — | Reduction | SAXS, XANES, EXAFS, XRF | False | False | |||||
| xrayutilities | v1.7.10 (src) | Python | CRISTAL, DIFFABS, MARS, PSICHE, PUMA, SIRIUS, SIXS | — | Link | Link | — | — | — | — | — | — | Python (>= 3.6), h5py, scipy (version >= 0.18.0), numpy (version >= 1.9, >2.0 since xrayutilities-1.7.8), lmfit (>= 1.0.1), matplotlib (optional, version >= 3.1.0), mayavi (optional, only used optionally in Crystal.show_unitcell) | — | — | True | — | — | Reduction | XRD, Diffraction (surface) | False | False | ||
| XRS_Tools | — | — | SEXTANTS, GALAXIES | — | Link | Link | — | — | — | — | — | — | — | — | — | No license declared | True | — | — | Reduction | IXS, RIXS | False | False | |
| XSOCS | — | — | CRISTAL, DIFFABS, MARS, PSICHE, PUMA | — | Link | Link | — | — | — | — | — | — | — | Python >=3.8., numpy, h5py, fabio, silx, xrayutilities, scipy, PyOpenGL, matplotlib, PyQt5, setuptools | — | — | MIT | True | Linux, Mac, Windows | — | Analysis | XRD, Diffraction (monocrystal), Diffraction (powder) | False | False |