Techniques Guides
Online Tutorials
Online Databases
Science News
Other Major Sites
Software Tools
Academic Groups
Government Agencies
Software Tools Title

This is a guide to the software tools available for the modelling, analysis and visualisation of surface science data. It includes

Where the software is freely available for download this is indicated, for commercial products the links go to the product homepage.


Curve Fitting and Spectral/Image Analysis


  • XPSPEAK 4.1 (Free Download!)
    Free, fully featured, software for the analysis of XPS spectra written by Raymund Kwok. Can be downloaded from the US, UK or Hong Kong, (3.3MB)
  • FitXPS (Free Download!)
    Free, fully featured, software for the analysis of XPS spectra.uses Marquardt's algorithm with analytical gradients to fit XPS spectra, where the individual peaks are convolutions of Doniach-Sunjic line-forms with Gaussians.
  • EWA (Evaluate in Window Approach) (Free Download!)
    EWA is a multiprocedure, multiplatform spectrum evaluation program, with some special options for the fields XPS, UPS, XRF and atomic collisions. Peaks: Gaussian, Lorentzian, Doniach-Sunjic, Drude-type, Voigt etc, Backgrounds: Polynomial, Shirley, Tougaard, etc. Multiplets, peak tails, X-ray satellites, etc.
  • Spectral Data Processor, (SDP) V3.0
    XPS spectral analysis software with auto Find & ID, DTP, annotation, save all to memory, ASCII and VAMAS import/export. Runs on Windows NT, 98, 95 & OS/2 (DEMO available).
  • CasaXPS
    Computer Aided Surface Analysis for X-ray Photoelectron Spectroscopy (CasaXPS) has been written for research scientists who routinely work with XPS spectra. Results of the data reduction can be made available in a convenient format for Microsoft products such as Word or Excel.
    Software developed by Prof. Sven Tougaard for analysis of the nano-structure of solid surfaces from XPS and AES data. (Demo Available)
    Software for Windows control of almost any XPS, AES or SIMS instrument. Written by Interface Analysis Centre, University of Bristol, (Demo Available)
  • Image SXM
    Aversion of the public domain image analysis software NIH Image that has been extended to handle the loading, display and analysis of scanning microscope images. Supports SAM, SCM, SEM, SFM, SLM, SNOM, SPM and STM images.
  • Science GL
    3D and 4D scientific visualization software for AFM, STM, SPM, laser profiling, surface analysis and characterization, SNON, NSOM etc.
  • MS MacroSystems
    3d and 4d scientific visualization software for SPM, AFM, STM, SNOM, NSOM etc.
  • Foster Findlay Associates Ltd
    Wide range of 2 and 3d scientific image analysis software.


Spectral Databases



Simulation, Structural and Modelling Software


  • NIST Surface Structure Database
    detailed text and graphical displays of nearly 1000 experimentally-determined atomic-scale structural analyses.
  • NIST Electron-Electron Scattering Database
    calculated relativistic and non-relativistic values of differential cross sections for elastic electron scattering for elements with atomic numbers from 1 to 96 and for electron energies between 50 eV and 9,999 eV.
  • BALSAC (Build and Analyze Lattices, Surfaces, And Clusters)
    Produces nice pictures of surface structures from given lattice parameters.
    A fully functioning on line version of BALSAC can be found here.
    Ion Optics Simulation Software and Users forum
  • Simulation Kit 2.3
    a suite of programs for the design, execution and analysis of atomic collision simulations in solids. A typical simulation might involve an atomic projectile (< 10 keV) impinging on an elemental target lattice composed of ca. 1000 atoms.
  • DL Visualise (formerly called the Surface Science Shell)
    a graphical user interface for use with a variety of materials simulation software. Able to display and edit structures periodic in both 2 (surfaces) and 3 (crystals) dimensions.
  • GAMESS-UK (General Atomic and Molecular Electronic Structure System)
    An ab initio molecular electronic structure program for performing SCF- and MCSCF-gradient calculations.
  • DL-POLY - A parallel molecular dynamics simulation package.



Software Archives