Dear colleagues,

you might have noticed the news -- Nature's "Scientific Data" published their first Data Descriptor from the field of computational chemistry this week: http://www.nature.com/articles/sdata201422.

As fas as TCOD goes, I wonder how these computations could/should be reflected in TCOD? We also see the example of what people are doing, so we can organise TCOD at least this good (or better :).

For what I see, the publication data corresponds to our agreed level 0 description with some additional details; so if the structures were of the crystalline state, we could ingest them into TCOD at this level of detail. With levels 1 and 2, TCOD would be provide even more information for automated processing.

What you think?

Regards, Saulius