Ben:
I was at the CHiMaD annual meeting yesterday, and I think I happened across an application that could be a really nice win for NDS Labs and MDF jointly.
Basically, there is a set of well-used quantum calculations / software to make these calculations called the OQMD by a group at Northwestern. They already make the database available as a SQL dump on their website, but they'd like to wrap up and publish the whole environment. My discussions with that group yesterday led to the idea of basically wrapping a VM (Docker or VMWare) that contains the database, and the code environment and publishing that to MDF at some interval (perhaps major updates). Beyond simply publishing this VM, I think it would be fantastic to make it computable via NDS Labs. Logistically, we'd have to discuss details, but this is one of the most popular databases and codes in the DFT community, so it's potentially a big win if we can get involved.