Crystal Impact Outlook to 2025

December 18, 2024

Here is what you can expect from Crystal Impact in 2025:

Diamond 5.2 In July 2025, it will be 30 years since the first version of Diamond was released. Following the recent releases of Diamond versions 5.0 and 5.1, a new Diamond version 5.2 will become available, offering new and enhanced functions for working with H-bonds and non-bonding contacts: • The context menu of an atom (or molecule) offers commands to specifically select H-bonds or contacts from connection parameters or from van der Waals radii sums to expand your structure picture to the next neighbours. • Informations about H-bonds and contacts to atoms and/or molecules in the neighbourhood are available from the info tip window (mouse over atom) as well as in the Properties pane (table or distances histogram). The update to version 5.2 is free-of-charge for all customers of version 5 (and version 4). The release of version 5.2 is planned for the first half of 2025.

Match! The very next version of Match! will be a maintenance release that provides some minor improvements and bug fixes and also contains the new edition 2024.12.08 of the COD reference database. Further into 2025 we plan to investigate the implementation of further peak width analysis tools, like improving the crystallite size estimation functionaliy as well as adding tools for crystallite size/strain analysis in general. Finally, we would like to enhance the user interface, aiming at making the application of Match! even more straight forward. The (optional) modified user interface would give easier access to the most common topics and tasks, like qualitative analysis, quantitative analysis, crystallite size estimation and database searching, and maybe also indexing, crystal structure solution, and Rietveld refinement later on. It would also include a (mostly) automatic processing of the data.

Endeavour 2 We are currently working on Endeavour version 2. The main new improvement in the upcoming version 2.0 will be the option to run multiple calculations with different seed-values in parallel on multiple CPU cores, making better use of multiple existing processor cores. Further impovements concern the treatment of molecules on special sites and the structure solution from electron diffraction data. Some other functions will be added as well, like the import and export of configurations, the saving of step-scan data, and the display of the cost function/R-value diagram in the Results Report. More details as well as a first screenshot can be found here. A Watch command will follow in a subsequent version 2.1 to observe changes in a crystal structure data file. Each time it gets updated, e.g. by an external application like some molecular modeling program or similar, Endeavour will update the crystal structure picture automatically, using the current Auto-Build Settings. The release of Endeavour version 2.0 is planned for the first half of 2025. Users of Endeavour version 1 can update at reduced cost; customers who purchased after December 31, 2023 can even update free-of-charge.

More detailed information as well as screenshots and maybe videos for the upcoming new versions and features will be published during the upcoming weeks and months...so stay tuned!

We wish you a Merry Christmas and a Happy New Year!
Klaus Brandenburg and Holger Putz