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Updated: Mar 28, 2026

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
Published on: March 3, 2021
Crystallographic Tool Box (CrysTBox): automated tools for transmission electron microscopists and crystallographers
Miloslav Klinger1, Aleš Jäger1
1Laboratory of Nanostructures and Nanomaterials, Institute of Physics of the ASCR, Na Slovance 2, 182 21 Prague 8, Czech Republic.
Abstract:
Three tools for an automated analysis of electron diffraction pattern and crystallographic visualization are presented. Firstly, diffractGUI determines the zone axis from selected area diffraction, convergent beam diffraction or nanodiffraction patterns and allows for indexing of individual reflections. Secondly, ringGUI identifies crystallographic planes corresponding to the depicted rings in the ring diffraction pattern and can select the sample material from a list of candidates. Both diffractGUI and ringGUI employ methods of computer vision for a fast, robust and accurate analysis. Thirdly, cellViewer is an intuitive visualization tool which is also helpful for crystallographic calculations or educational purposes. diffractGUI and cellViewer can be used together during a transmission electron microscopy session to determine the sample holder tilts required to reach a desired zone axis. All the tools offer a graphical user interface. The toolbox is distributed as a standalone application, so it can be installed on the microscope computer and launched directly from DigitalMicrograph (Gatan Inc.).
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