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!

Pic­ture shows the fact­sheet of data­bas­es.