Software Title Tags

The Cambridge Structural Database, or CSD, has been curated since 1965 from the published literature, direct deposition, and sources such as patents and PhD theses.

The world’s largest database of small-molecule organic and metal-organic crystal structure data, the CSD is managed by the Cambridge Crystallographic Data Centre (CCDC).

Now at over 1.25 million structures, all from experimental results, big-data learnings from the collective results are used globally to advance scientific research into pharmaceuticals, functional materials, MOFs, and more in both commercial and academic research. The database is CoreTrustSeal certified, and recognized as a trusted data repository. Each year, the number of structures grows as crystallographers share their data in this central repository.

Gaussian predicts the energies, molecular structures, vibrational frequencies and molecular properties of compounds and reactions in a wide variety of chemical environments. Gaussian's models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally. With Gaussian, you can thoroughly investigate the chemical problems that interest you. You can minimize molecular structures rapidly and reliably, you can also predict the structures of transition states, and verify that the predicted stationary points are in fact minima or transition structure (as appropriate). You can go on to compute the reaction path by following the intrinsic reaction coordinate (IRC) and determine which reactants and products are connected by a given transition structure. Once you have a complete picture of the potential energy surface, reaction energies and barriers can be accurately predicted. You can also predict a wide variety of chemical properties.

PyMOL is a molecular visualization system that can produce high-quality 3D images of small molecules and biological macromolecules, such as proteins.

BIOVIA Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material's atomic and molecular structure with its properties and behavior. Using Materials Studio, researchers are engineering better performing materials of all types, including catalysts, polymers, composites, metals, alloys, pharmaceuticals, batteries and more.

CrystalMaker software provides innovative tools for teaching & research in materials science, solid-state physics, chemistry, mineralogy and crystallography.

• Build, display & manipulate all kinds of crystal and molecular structures.
• Design new materials and relax their structures.
• Animate structural behaviour; generate video for teaching or presentations.
• Simulate diffraction properties for powders and single crystals.

The site license bundle at U-M includes CrystalMaker, SingleCrystal, CrystalViewer, and CrystalDiffract.