Accelrys Molecular Modeling Software

Molecular Modeling with Cerius2 and Materials Studio


As soon as the computer was invented, people began to try and simulate things around them that could not be understood any other way. Materials science is one area where simulations are especially important, because many material properties are determined by the interactions between the very atoms and molecules that make up the material. Since it is all but impossible to visualize the atomic behavior in real time, simulations have proved invaluable to the understanding of the behavior of materials.

There are several software packages available on the market these days; however none compare to the awesome flexibility of Cerius2 and Materials Studio fromĀ Accelrys.

Modeling in Cerius2 allows us to do much more than just visualize complex structures (and simple ones). It allows us to simulate complicated characterization techniques, such as x-ray and electron diffraction, infrared patterns, and many more. By simulating these techniques, we can better understand the data generated by the actual technique.

Cerius2 and Materials Studio have also been tremendous teaching aids. Often times, the most difficult part of teaching materials science is the difficulty of being able to clearly show examples of the subject matter. Subjects such as crystal structures, molecular conformations, defect structures, diffraction patterns, and even molecular energetics, can easily be simulated and demonstrated using these software packages.