Open Databases Integration for Materials Design

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

• AiiDA

• the Harvard Clean Energy Project Database

• the Materials Project

• the NoMaD (Novel Materials Discovery) Repository

• the Open Quantum Materials Database

• the Computational Materials Repository

• the Data Catalyst Genome

• …

The aim of the present workshop is to work in the direction of making these databases interoperational.