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tilde-lab / awesome-materials-informatics

Curated list of known efforts in materials informatics, i.e. in modern materials science
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category for simulation platforms? #3

Closed ltalirz closed 6 years ago

ltalirz commented 6 years ago

In my opinion, the two categories "software frameworks" and "materials databases" are well-chosen, but I wonder whether we need a third category.

I'm thinking of sites like nanohub, but also others like ZEOMICS / MOFomics, where the main benefit is not so much the database, but rather the fact that a user can upload his or her own structure (or set up a calculation in another way) and get a result back.

Unfortunately, I haven't found a very precise name for this category... my ideas so far:

blokhin commented 6 years ago

We are on a shaky ground here. It turns out, basically any script with an online interface (even very simple or somehow more complicated) should be called cloud service or simulation platform. And if we try to track and include all such efforts, the list bloats and loses its value. Finally, I believe, it's not really materials informatics, since the data-intensive criterion is not met. What do you think?

ltalirz commented 6 years ago

Point taken. And nobody is helped if the list explodes.

What I am looking for then are some guidelines that help me decide whether something like ZEOMICS / MOFomics should be on the list. They have some database component as well, but I wouldn't call it machine-readable, so I'm fine with both excluding or including them.

As mentioned in #2, I think it may be easiest to do this definition by example (what is and what isn't machine readable) rather than trying to find a general textual definition.