The 2025 AIC workshop on Advanced Crystallographic Software for Structural Analysis, held at the University of Siena from December 10 to 12, brought together PhD students, postdoctoral researchers, and early-career scientists for a programme focused on modern crystallographic data analysis. Through a combination of lectures and tutorials, participants explored a broad range of widely used software tools. A key aspect of the workshop was its emphasis on hands-on learning, allowing participants to work with the software discussed during the lectures.
The workshop concluded with an introduction to Crystal Palace [1] by Ross John Angel. Crystal Palace is a Windows-based program for parametric crystal structure analysis. It organises and analyses series of refined structures, for example, as a function of pressure, temperature, or composition. The program reads data from one or more CIF files and automatically identifies equivalent atoms across structures. This includes cases where naming conventions or occupancies differ. Crystal Palace uses symmetry to estimate the dominant contributions to coordinate covariance, which is typically missing from standard CIF files. As a result, the program provides more realistic estimated standard uncertainties for derived parameters such as bond lengths, angles, and polyhedral volumes.
To support the Crystal Palace tutorial, a dedicated software environment was prepared in DECTRIS CLOUD ahead of the workshop. Participants could start a virtual machine session with Crystal Palace and the required tutorial data pre-installed, giving them immediate access to the software without any local installation. This cloud-based setup ensured that everyone worked in an identical environment, with the same directory structure and file locations, regardless of personal hardware or operating system.
As a result, the hands-on session could focus entirely on learning and using Crystal Palace rather than on troubleshooting installation issues or navigating platform-specific differences between students’ laptops. Ahead of the Crystal Palace session, Scientific Solution Architect Camilla Larsen introduced participants to DECTRIS CLOUD, ensuring that attendees were comfortable navigating the platform and launching their tutorial environment.
The Crystal Palace tutorial at the 2025 AIC workshop on Advanced Crystallographic Software for Structural Analysis demonstrated how DECTRIS CLOUD supports accessible and hands-on crystallographic software training through a cloud-based platform.
References
[1] Angel RJ, Mazzucchelli ML, Baratelli L, Schweinle CF, Balic-Žunic T, Gonzalez-Platas J, Alvaro M (2025) Uncertainties of recalculated bond lengths, angles and polyhedral volumes as implemented in the Crystal Palace program for parametric crystal structure analysis. Acta Crystallographica A 81, 202-210.
