Very cool work. The paper is open access, the code is open on Github and he actively invites other researchers / interested laymen to participate in finding better materials. Terrific job of putting your money where your mouth is: "We are sharing the code so that you can work with it and improve it and I can’t wait to see what the new discoveries will be."

This type of openness in research should serve as an example to many more!

Also, this guys CV is seriously impressive [pdf] https://mabessa.github.io/Documents/CV_MiguelBessa.pdf