CCDC > Functional Materials

Functional Materials

Software for Functional Materials Research and Development

Our data and software solutions support scientists exploring advanced functional molecular materials.

See how our data and software can accelerate your exploration of structure-property relationships for metal-organic frameworks and other porous materials, homogenous catalysts, organic semiconductors and ferroelectrics, molecular magnets, spin-crossover compounds, and optical materials.

Included

ConQuest

Advanced 3D searching of the Cambridge Structural Database.

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CSD

The world’s database of validated and curated small-molecule organic and metal-organic crystal structures.

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CSD Python API

Custom, repeatable, programmatic search and analysis of structural chemistry data.

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Free Mercury

View, explore, and perform basic analyses on crystal structures.

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Mercury

View, understand, and perform advanced analyses on crystal structures.

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Mogul

Validation of experimental and predicted structures against empirical, peer-reviewed data.

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Functional Materials Applications

Analyse Pores

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.

Search and Visualize Crystal Structures

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.

Evaluate Intermolecular Geometry

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.

Calculate Powder Patterns

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.

Overlay Structures and Molecules

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

Python API Search and Analysis

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.