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