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 AFLOW distributed materials property repository
- the Harvard Clean Energy Project Database
- the Materials Cloud
- the Materials Project
- the NoMaD (Novel Materials Discovery) Repository
- the Open Quantum Materials Database
- the Computational Materials Repository
- the Data Catalyst Genome
- the Materials Platform for Data Science
- the Joint Automated Repository for Various Integrated Simulations
- ...
The Open Databases Integration for Materials Design (OPTIMADE) consortium aims to make materials databases interoperational by developing a common REST API.