tilde-lab / awesome-materials-informatics Goto Github PK

https://qcarchive.molssi.org/

(I don't no much about the project yet, if I have a chance to delve deeper I can submit a PR)

Just came across this interesting and rather extensive list:
http://miccom-center.org/centers.html

Might be worth a link?

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:

• Cloud services
• Simulation platforms
• ...

Is the ICSD excluded from the list for a reason? http://www2.fiz-karlsruhe.de/icsd_home.html

This goes back to the request in #2 to add a file including the databases that have been explicitly excluded because they don't meet the criterion of machine-readability.

Since you are restricting the list to machine-readable datasets (and rightfully so, I would say), it would be very helpful to explain what this means, perhaps best using a few examples.

In practical terms: Many of these materials science efforts provide a HTML form, which connects to a database and spits out another HTML page with search results (possibly paginated). Should this count as machine readable?
In principle, of course, all information made available in digital form can be considered machine readable, but then we can drop the requirement in the first place.

In my view:

• if the whole database can be downloaded, basically in whatever format, it's machine readable
• if there is documented API for automated requests, it's machine readable
• if there is just a web form that allows to query the database... it kind of makes things unnecessarily difficult

What did you have in mind?

In the end, perhaps it is best to drop the requirement and rather put something like a FAIR sticker (or similar) to those entries that actually make it easy to query the data automatically.

One could argue that "machine readable materials databases" are their core business.
http://www.grantadesign.com/products/data/index.htm

Still, the focus is engineering rather than science, and the databases seem to differ from most of the ones listed here as many of them don't seem to go into atomic resolution of the material.
Should those be listed here as well?
If not, how to amend the criteria in order to exclude them?

very interesting reference from 2010 with an overview of existing materials databases
http://iopscience.iop.org/article/10.1070/RC2010v079n02ABEH004104/meta

we should check whether we are missing any

Hello,

I have been maintaining lists of common functional groups for different diverse communities. For materials the lists I have are:

Common Functional groups for Clay Adsorption: https://github.com/Sulstice/global-chem/blob/master/global_chem/global_chem/materials/clay/montmorillonite_adsorption.py

And Common Monomers:
https://github.com/Sulstice/global-chem/blob/master/global_chem/global_chem/materials/polymers/common_monomer_repeating_units.py

I

Are either of these acceptable to add to your awesome list?

Thank you.