Functional Materials

Visualize and calculate the volume of voids and accessibility of pores for insights into the stability of a structure and their physical properties.  Analysis requires minimal data preparation, saving time and effort​. Using the CSD Python API allows high-throughput analysis of multiple structures for greater insights.

Quickly search and view the worlds published crystal structure data including over 680,000 experimentally determined metal-containing crystal structures with coordinates.  Represent structures with a variety of styles, including ball-and-stick, wireframe, ellipsoid, space fill, and polyhedral atom representations.

Derive the quality of intramolecular geometries and display distributions of important geometries based on the bond lengths, angles, ring geometries, and torsions of the expertly curated structures in the CSD.

Simulate powder patterns for a phase from single-crystal data, whether that be your or one from the CSD. Export the pattern as a multitude of useful formats.

Compare the geometries of crystal structures and individual molecular components both qualitatively and quantitatively by automatically overlaying them.

Using the CSD Python API allows for high-throughput analysis of multiple structures for greater insights. Create tailored scripts using the whole spectrum of CSD functionality to answer your targeted research questions.