About us

Designing new materials suitable for specific applications is a long, complex, and costly process. Researchers think of new ideas based on intuition and experience. Their synthesis and evaluation require a tremendous amount of trial and error. In the last few years, there has been a major game change in materials design. Thanks to the exponential growth of computer power and the development of robust first-principles electronic structure codes, it has become possible to perform large sets of calculations automatically. This is the burgeoning area of high-throughput ab initio computation. Such calculations have been used to create large databases containing the calculated properties of existing and hypothetical materials, many of which have appeared online:

The Open Databases Integration for Materials Design (OPTIMADE) consortium aims to make materials databases interoperational by developing a common REST API.