Tutorial 3: Materials by Design: Computational Materials Approach

With the advent of density functional theory and the growing power of computer speed and parallel algorithms, a new paradigm in the method used to design materials has emerged. Various properties are calculated for a vast amount of materials through effective workflows. The results allow scientists to populate databases. These are then queried to predict and design novel materials or processes. Using these databases, populating them, and interfacing with them requires a specific training which needs to be fulfilled by the developers or experienced research groups.
This tutorial will provide an introduction to materials databases focusing mostly on the Materials Project. Our presentation will begin by introducing the Materials Project and other existing pre-calculated property databases (OQMD, AFlow, NOMAD, Materials Cloud). We will then discuss how we can improve the existing databases by creating property workflows by using Abipy (the Python interface with Abinit) and Atomate (the interface with VASP). Examples will be offered on how these packages can be used to create databases and to query information from the Materials Project. Finally, we will survey some other methods that exist to perform structural searches and how they can complement with these methodologies.