Crystal Impact Outlook to 2024
December 18, 2023
Just like in the previous years we would like to say "thank you" to all our customers and give you an overview of what you can expect from Crystal Impact in 2024:
Following the recent release of Diamond version 5,
a new Diamond version 5.1 will become available, offering new functions and enhanced commands for working with Metal Organic Frameworks (MOFs):
• Improved selection of molecular or polymeric fragments as well as selection of symmetry-related molecules or fragments.
• Copy Style and Paste Style will be enhanced, so you can copy the design properties of multiple selected atoms and bonds to another (selected) fragment in one step.
• Creation and application of design schemes from/to selected atoms, bonds, and polyhedra, so you can quickly define designs for frequently used organic linkers etc.
• Improved adjustment of structure picture to ensure that atoms or bonds selected in the tables become visible in the structure picture.
The update to version 5.1 is free-of-charge for all customers of version 5 (and version 4).
The release of version 5.1 is planned for the first half of 2024.
We are currently working on the final steps for the new Match! version 4.
The main improvement will be the so-called "profile-fitting search-match" (PFSM), a powerful, innovative
alternative to the proven peak-based search-match functionality. The new function fits the profile calculated from each candidate reference entry to the experimental profile on the fly,
so that the sometimes ambiguous peak searching is no longer required for qualitative analysis.
While the success rate of this new approach is definitely higher than the "classical" (peak-based) approach (especially with minor or trace phases),
there is certainly one main drawback: The calculation time is significantly longer. In order to compensate for this
to a certain degree, the profile-fitting search-match runs in parallel on all CPU cores.
All Match! customers whose update permission time has not expired yet will be able to update to the new version free-of-charge.
We currently plan to release Match! 4 in the first half of 2024.
We have started working on a new Endeavour version 2. The main new improvement will be the option to run multiple calculations with different seed-values in parallel on multiple CPU cores.
This new functionality will allow you to easily distribute the different seed values of a structure solution calculation to the available CPU cores.
By doing so you can use the full potential of your CPU and make structure solution calculations much faster (depending on the number of available CPU cores, of course).
In addition, the solution of crystal structures from single crystallite electron diffraction data will be improved.
Finally, an option will be added to "watch" the update of a certain 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 Autobuild Settings.
The release of version 2 is estimated for the second half of 2024.
More detailed information as well as screenshots and maybe videos for the upcoming new versions anf 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