A FAIR Data Fund project: Creating a cockpit-like overview of large materials simulation databases

We interview Menno Bokdam (University of Twente) – one of the winners of the FAIR DATA Fund 2022 edition

The project in a nutshell: This project places the scientist in the ‘cockpit’ of a database of materials simulated at the atomic scale. These databases are so richly filled with information that it is difficult to assess its contents. We generate an overview of the most important physical properties in the database and their distributions. It enables a quick executive decision – to use, extend or discard this database for new simulations.

Can you describe your project in more detail? What is it about?

Modern quantum mechanical computer calculations create rich databases containing information about new materials and their electronic properties. These databases are large and not easily accessible. Therefore it is difficult to assess the value of a database published in a repository for future research. In this project we developed a computer program that reads and interprets all data in the database and generates a high level overview of its contents. The key numbers and figures are presented in ‘the cockpit’ and in fact sheets. We thereby make it easier for other researchers to re-use and build up already created electronic structure databases!

What are some key results that you can share with us?

We have re-written the original code to make it easier for other researchers to contribute and use the program, have made the code accessible via GitHub and have written a user manual. Furthermore, we have polished the graphical interface ‘the cockpit’ and added an option to export the results as a fact sheet that can be added to the database in the 4TU repository.

How is the FAIR DATA Fund helping you with your project? What is the added value?

The FAIR DATA Fund made it possible to bring a concept program to the level that it can be used by the scientific community. It gave a talented physics student the chance to further develop himself as a scientific software engineer. Without the FAIR DATA Fund the program would most likely have only been internally used. We hope that this project will inspire a further standardization of the high level description of electronic structure databases!