Software Support
Data Reduction and Visualisation Software
We aim to retain a list of suitable software to support data analysis and reduction in the sections below. A list of "guides" and "how-tos" as well as training resources are also being developed and continually added to. If you have some software which you would like to share with the community and would like us to host, please get in touch via email.
Please note that XMaS provides this third party list of software resources to support users. The team will provide help and guidance where it can with any queries. However, we do not guarantee that the data will be treated completely or accurately.
Software for processing and analysing X-ray Absorption Spectroscopy data
LARCH
Data Analysis Tools for X-ray Spectroscopy
[Now contains all the features of Demeter and is much more actively being developed and maintained]
Newville, 2013. Journal of Physics: Conference Series, 430(1), 012007
DEMETER
XANES/EXAFS data analysis
[Not supported anymore]
Ravel, Newville, 2005. Journal of Synchrotron Radiation, 12(4),537-541
IFEFFIT
XANES/EXAFS data analysis
[Not supported anymore]
Ravel, Newville, 2005. Journal of Synchrotron Radiation, 12(4),537-541
Software for visualising crystal structures
Databases of CIF files
Open crystallography database
Day et al., 2012. Journal of Applied Crystallography, 45(2), 316-323
American mineralogist database
Downs, R.T., Hall-Wallace, M., 2003. American Mineralogist, 88, 247-250
Materials project
Mathew et al., 2018. Scientific data, 5(1), 1-8; Chen et al., 2021. Scientific data, 8(1), 153; Zheng et al., 2018. Computational Materials, 4(1), 12
XAFS spectra simulation software
FDMNES
Finite Difference Method Near Edge Structure uses the density functional theory (DFT)
Bunau, Joly, 2009. J. Phys.: Condens. Matter, 21, 345501
Bourke et al., 2016. J. Synchrotron Rad., 23, 551-559
FEFF9
Ab initio multiple scattering calculations of XANES and EXAFS spectra
Rehr et al., 2010. Phys. Chem., 12, 5503-5513
Rehr, 2009. Comptes Rendus Physique, 10 (6), 548-559
Rehr et al., 2000. Rev. Mod. Phys., 72, 621
Spectroscopy Database
Solid Spectroscopy Hosting Architecture of Databases and Expertise
(SSHADE)
