Powder Diffraction Work Items

Powder Diffraction Work Items#

Here we present a collection of ongoing efforts at ORNL on software and tools development to support the neutron scattering data collection, processing, analysis and beyond. Through this page, we intend to show the community with the status of our software development concerning powder diffraction at ORNL. This will benefit general users to track our software development progress with regard to supporting their data processing and analysis. More importantly, such information will better lead general users to those point of contacts in terms of software and tools support.

Giving your feedback

If you have any comments to the items listed here or anything you think is missing from the list that we should work on, please visit here to put down your comments. You can log in with your UCAMS/XCAMS account. N.B. Your comments will be moderated before being published in the forum. If you want to be added to the list of moderator (who can moderate others’ comments and post comments directly), get in touch with Yuanpeng Zhang.

Definition of terms

ongoing items refer to things that the team has been working on. planned items are those scheduled to be worked on but not yet started. backlog items mean those on the radar but yet to be scheduled. done means items completed.

Data Reduction#

  • [ongoing] Proper normalization of HB-2A data by applying proper corrections to the vanadium measurement.

  • [done] The MantidTotalScattering deployed on analysis is not picking up the right version. We need to make sure the latest version of MantidTotalScattering is deployed on analysis cluster for general users to use and beamline scientists to test out. The associated work item in our internal system is here.

  • [ongoing] Magnetic Pair Distribution Function (PDF) data reduction on HB-2A.

  • [ongoing] Documentation for powder diffraction data reduction and data analysis – we want to put down all the data processing relevant software documentation into current website. The associated work item in our ORNL internal management system is here.

  • [planned] Data visualization and on-the-fly data analysis during experiment within the ADDIE web interface, addie.ornl.gov

  • [planned] Connect the live reduction and the auto reduction workflow for the purpose of performance boosting of those heavy-lifting reductions.

  • [planned] Change workspace selection behavior in peak integration algorithm. We want to enable a more convenient way of conducting multiple selection when executing the Mantid peak integration algorithm so that the interface is more user friendly. Refer to this link for more details.

  • [done] Make OutputWorkspace GUI customizable for GUIs generated by parsing algorithm interface. We want to customize the GUI of WANDPowderReduction so that the button (copy input workspace) next to the OutputWorkspace can be removed to avoid unnecessary confusion. Refer to this link for more details.

  • [planned] A dedicated GUI within Mantid framework for event filter should be implemented for HB2C. We would like to have a Mantid algorithm available which when executed will bring up a GUI for event filtering so that the powder data measured at HB2C with event mode could be reduced conveniently. Refer to this link for more details.

Data Analysis#

  • RMCProfile

    This is a commonly used software for total scattering data analysis. We have part of the development team at ORNL for supporting the software. We will provide continous support to the development of RMCProfile at ORNL. Please refer to our official website for more information, https://rmcprofile.ornl.gov/. Lead developers at ORNL are Matt Tucker and Yuanpeng Zhang

  • Spinteract

    Spinteract is a program for refinement of magnetic interaction parameters to magnetic diffuse scattering data collected on powder and single-crystal samples. The lead developer for this program is Joe Paddison. Please refer to this website for more information.

  • Scatty

    Scatty is a program for ultrafast calculation of diffuse-scattering patterns from atomistic models. The lead developer for this program is Joe Paddison. Please refer to this website for more information.

  • Spinvert

    Spinvert is a program for refinement of for refinement of atomistic models to powder magnetic diffuse scattering data for frustrated magnets, spin glasses, and other magnetically disordered materials. The lead developer for this program is Joe Paddison. Please refer to this website for more information.


    There is ongoing effort on the ORNL side to get active involvement in the GSAS-II development. With regard to the powder diffraction, two main contributors are Yuanpeng Zhang and Joe Paddison.

  • Machine learning for phase transition study

    This is a postdoc project led by Yuanpeng Zhang about using the machine learning algorithm for studying complex phase transition problems. The postdoc working on this project is Dayton Kizzire.

  • Machine learning for neutron total scattering data de-noising

    This is a SULI project led by Yuanpeng Zhang trying to utilize the machine learning algorithm for data denoising for neutron total scattering.