Materials Design
Computational Materials Science to Provide the Right Tool for Each Property

The chemical industry, like many others, faces quite a lot of challenges. They need to innovate and bring new products to market more quickly, reduce cost, adapt to new sources of feedstock and improve environmental performance. “The challenge right now is supporting the chemical sector with the best expertise, software and databases. From a technology perspective, computational chemistry and computational materials science have been shown to have very high ROI. However, they need to be supported with a company’s hardware and software computing infrastructure, cloud computing and other solutions. Integrating simulation into experiment is the key to success,” says Dr. Paul Saxe, CEO of Materials Design.

Founded in 1998 by a group of leading scientists who seized the opportunity to build a business integrating Computational Materials Science (CMS) with experimental structural databases, Materials Design went on to become one of the first companies to engage in CMS. By connecting science and engineering, they harness the power of critical data and predictive simulations, improving existing materials and discovering new ones to drive global competitiveness.

Materials Design’s MedeA software brings together the best of academic codes with its own developments into a unifying atomistic simulation environment with a graphical interface. This embodies the expertise in how to run the simulations and reasonable defaults for control parameters. “Materials Design combines the paramount codes into the MedeA environment which provides many tools for building models, handling the translation between various codes and providing tools for visualizing and analyzing the results. Where tools do not exist in academia, or where they are inadequate, we develop our own versions,” states Saxe.

The MedeA instrument is a “plug and play” solution, consisting of a 64- or 128-core cluster optimized for the preinstalled and preconfigured version of MedeA.

“Our principal activities are adding productivity tools to MedeA and new scientific codes that we license from others, or, in the case of our new polymer modeling code, we write ourselves.Much of our time goes to using, validating, and benchmarking the methods extensively,” explains Saxe. Most of the work in academia is narrowly focused, but the tools are very general and applicable to many situations not envisaged by the original developers. As Saxe excerpts, ‘after all, atoms are atoms no matter what material they are in.’The company leverages the large investment made in Universities over the past fifty years using Materials Design’s knowledge, to select the best tools, integrate them together, and provide a computing infrastructure that makes the solutions straightforward to use. This enables industrial researchers tackling real-world problems to use these powerful tools without needing an advanced degree in the underlying quantum chemistry.

Our principal activity is understanding and expanding the range of industrial problems that MedeA can tackle

“Nine of the ten largest chemical companies in the world use Materials Design’s software,” says Saxe. Shortly after the nuclear accident at Fukushima, Materials Design was contacted by a Japanese organization—they wanted to develop materials for the in situ adsorption of radioactive Cesium from the environment. Materials Design was able to provide these researchers with state-of-the-art simulation technology to respond to their needs.

Materials Design’s tools are based on fundamental theories such as quantum mechanics, which need a few fundamental physical constants and plenty of compute power to solve the complex equations. The company can create property data of materials from just picking and combining atoms from the periodic table. It is understood that real materials are complex and the task of Materials Design has many facets. “We will continue to work on our tools to make them better, faster and easier-to-use, but increasingly we are working with other companies, using our tools to create the data that they need for their larger scale models,” concludes Saxe.