[TCOD] [SPAM] Re: Re: What structures do we accept to TCOD?

[Björkman Torbjörn]

Hi,

MaterialsProject is definitely not open in any sensible definition of the word. It also has a "semi-commercial" aspect (which has in principle nothing to do with openness), they run research for industry who then have a time-limited embargo on what came up (and, needless to say, they patent anything useful) before it can be added to their "publically" "accessible" database. The project also seems quite top-heavy in its decision processes, so respectless, open-minded experimentation with the data seems unlikely to come out of the team itself either. I have followed this project from a distance with a constantly decreasing enthusiasm.

An older (the oldest in condensed matter theory?) project in this genre is Mattias Klintenberg's "Electronic structure project" http://gurka.fysik.uu.se/esp/.   This data is unfortunately also not very accessible either (one reason being that it obeys the most important bit of the ICSD license and does not list geometries). It also only has one-at-a-time access and seems unlikely to be opened up in the forseeable future, among other things because it does not relax the structures but uses the ICSD data directly. 

In fact, the ICSD license explicitly forbids you to store the database in a different format, so without their express permission (which was very easily obtained, though, I got some very positive reactions when I contacted them about my own project) you can't even begin to do your calculations. I think that ICSD could get the whole of the MaterialsProject off the web if they wanted to, relaxed structures and all, since it is all derived from an illegally obtained version of ICSD (i.e. their version stored in a different format). It is no small amount of irony that the MaterialsProject impose precisely that very same restriction on their users...

Anyway, you don't have to think about these things for long before you realize that it is absolutely necessary to have a good open alternative if you want to do research.

Cheers,
Torbjörn

---
Torbjörn Björkman, PhD
COMP, Aalto University School of Science
Espoo, Finland


________________________________________
Från: tcod-bounces at lists.crystallography.net [tcod-bounces at lists.crystallography.net] för Saulius Gražulis [grazulis at ibt.lt]
Skickat: den 30 juli 2014 17:13
Till: Stefaan Cottenier; tcod at lists.crystallography.net
Ämne: Re: [TCOD] [SPAM] Re:  Re:  What structures do we accept to TCOD?

Hi,

On 2014-07-30 12:21, Stefaan Cottenier wrote:
> It might be useful to know that others have done already exactly this.
> www.materialsproject.org is a free database of VASP calculations for
> essentially all relevant ICSD entries. They list not only the unit cell
> info after optimization, but also the starting point... which is exactly
> what you find in ICSD. Free to read for anyone. (I once asked them
> whether they asked permission to ICSD to do this. The answer was: no, we
> just did it, and so far nobody complained.)

Just looked into the www.materialsproject.org web site. This might be a
useful project, but nowhere close to being "free" (as in "freedom"):

a) Terms and conditions: "You agree not to use automated scripts to
collect large fractions of the database and disseminate them."
(https://www.materialsproject.org/terms).

b) Even to look at it, you need to log in (no data is available
otherwise -- or at least I could not find it). When I tried to register
using my gmail account, Google reports: "Materialsproject.rpxnow.com
would like to: View the email address associated with your account; -
View your basic profile info". Why would the MP want to dig into my
profile just to let me to view a sample of the MP data?! I wonder if MP
makes a database of materials properties, or a database for direct
marketing? Needless to say, I declined.

The declared MP terms and conditions fall short of any open data
definition (e.g. as in http://opendefinition.org/), IMHO. That's
probably why ICSD did not complain -- the Materials project actually
exposes nothing on the Web.

This is not to say that they are doing anything bad or not useful under
special circumstances, but we may not/can not reuse the MP data for
TCOD, so it is of little use for us. *COD databases are completely
different in this respect -- they are indeed free.

Regards,
Saulius

--
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Graiciuno 8
LT-02241 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2602116 / phone (office): (+370-5)-2602556
mobile: (+370-684)-49802, (+370-614)-36366

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