Congratulations to Part II student Masa Tonoki for winning a poster prize at the recent BCA Spring Meeting conference for his poster. The Prize was awarded by the Young Crystallographer’s Group of the BCA and sponsored by MiTeGen for his poster “A Monte Carlo Approach for Resolving Disordered Solvent Molecules in Crystal Structures”.
The Chemical Crystallography Group and X-ray Crystallography Facility are located in the Chemistry Research Laboratory, Mansfield Road, Oxford. X-ray crystallography was established in Oxford in 1929 and has been part of the Department of Chemistry since 1946.
In addition to world-class X-ray diffraction facilities, Chem. Cryst. has an active research group and is home to the CRYSTALS software project. We also have a number of projects available for undergraduate Part II chemists in the coming year.
Amaya will be studying inclusion compounds of deoxycholic acid, particularly focusing on the guest molecule Camphor. She will be running DFT calculations to investigate the crystal structure and collecting NMR data.
Amaya enjoys running and before the 2020 lockdown had completed 97 Parkruns: “I will hopefully be hitting 100 when Parkrun is back!”.
Masa is using a Monte Carlo approach to optimize the positioning of rigid fragments in disordered crystalline structures, and implementing this into CRYSTALS.
He also plays baseball for the University team, and enjoys watching football & rugby on the weekends. Masa’s first experience of programming was in PHP (making a twitter bot), but these days he has more experience with, and a preference for, Python.
Tom is applying a range of interpretable machine learning techniques and models to predict properties of crystalline materials.
Outside of work Tom is training for the 2021 Edinburgh marathon. Check back for updates (and sponsorship opportunities).
Tom is a co-founder of – and ‘Big Cheese’ in – The Oxford Cheese Society, and we look forward to welcoming him to the long-running cheesetallography events (when social distancing allows).
Avanti is writing code in Python to analyse crystal structures using atom centred symmetry functions (ACSFs). These descriptors will be used to determine and validate hydrogen atom positions.
Avanti plays flute and piano. While waiting for her Python notebooks to finish, she would rather be skiing, rowing or rock-climbing.
Chemistry 2020, 2(4), 796-804; DOI: 10.3390/chemistry2040052
The Flack Parameter is now almost universally reported for all chiral materials characterized by X-ray crystallography. Its elegant simplicity was an inspired development by Howard Flack, and although the original algorithm for its computation has been strengthened by other workers, it remains an essential outcome for any crystallographic structure determination. As with any one-parameter metric, it needs to be interpreted in the context of its standard uncertainty.
This year’s Part II students have risen to the challenge of working remotely for three months, and celebrated handing in their research theses this week. Watch this space for publications arising from their investigations.
The CRYSTALS 15.0.1 (v7809) installer for Windows 7/10 is now available. This is a quick patch release following the release of v7795.
Please report problems. The version number refers to a specific snapshot of the source code enabling us to better identify and fix bugs.
Key changes between 15.7795 and 15.7809
This is a small patch release which fixes a couple of broken URLs, adds some new icons, new shortcut keys, quick access to import and export via toolbar.
Key changes between 14.6999 and 15.7795
This release of CRYSTALS has changed the way the software is installed, so that you don’t need administrator permission to install or run it.
If you have an old version of CRYSTALS installed, and you follow the prompt to uninstall it, it will require administrator permissions. If you do not uninstall the old version there may be duplicated information in different parts of the registry, but it should not prevent use of the software.
The new install structure brings CRYSTALS closer to best practice for installing applications on Windows, and as a result you can no longer find the application and examples in c:\wincrys\
While this will be distressing for users from the days of the command line, it shouldn’t affect point-and-click users very much. Application and supporting files can be found in
%LOCALAPPDATA%\Programs\crystals
and demo files are in
%APPDATA%\crystals\demo
If you need to access demo files or edit CRYSTALS scripts, you can paste the locations above into a Windows Explorer, or find shortcuts to both of these locations in the Windows start menu in the Crystals group.
Other changes since v14.6999 (July 2018):
The CRYSTALS 15 (v7795) installer for Windows 7/10 is now available.
Please report problems. The version number refers to a specific snapshot of the source code enabling us to better identify and fix bugs.
Key changes between 14.6999 and 15.7795
This release of CRYSTALS has changed the way the software is installed, so that you don’t need administrator permission to install or run it.
If you have an old version of CRYSTALS installed, and you follow the prompt to uninstall it, it will require administrator permissions. If you do not uninstall the old version there may be duplicated information in different parts of the registry, but it should not prevent use of the software.
The new install structure brings CRYSTALS closer to best practice for installing applications on Windows, and as a result you can no longer find the application and examples in c:\wincrys\
While this will be distressing for users from the days of the command line, it shouldn’t affect point-and-click users very much. Application and supporting files can be found in
%LOCALAPPDATA%\Programs\crystals
and demo files are in
%APPDATA%\crystals\demo
If you need to access demo files or edit CRYSTALS scripts, you can paste the locations above into a Windows Explorer, or find shortcuts to both of these locations in the Windows start menu in the Crystals group.
Other changes since v14.6999 (July 2018):