39
$\begingroup$

For small molecules, NIST has a database of experimentally determined geometries here, and ab initio geometries here. I wonder if there is something similar for materials?

$\endgroup$
30
$\begingroup$

I agree with the other answer but there are many other resources:

| cite | improve this answer | |
$\endgroup$
27
$\begingroup$

There is the Materials Project:

https://materialsproject.org/

From the site: Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials.

From the experimental view, there are databases like ICDD (http://www.icdd.com/) with the x-ray crystallographic determined structures.

| cite | improve this answer | |
$\endgroup$
  • 3
    $\begingroup$ Wow! Thank you! During the "Definition" stage this Example Question of mine got 14 upvotes, so I thought a database like this was hard to come by, but you have so much knowledge that you were able to give some great examples! I initially accepted your answer, but now that there's some others, I will wait until we see more! $\endgroup$ – Nike Dattani Apr 28 at 19:26
  • $\begingroup$ I also recommend here. $\endgroup$ – exsonic01 Apr 29 at 0:12
  • $\begingroup$ If theoretically computed geometries are the desire, other entries include OQMD, AFLOWlib, Catalysis-Hub, the CMR, and NOMAD to name a few. $\endgroup$ – Andrew Rosen Apr 30 at 18:30
17
$\begingroup$

Depending on what kind of materials looking for the following crystallographic databases can be relevant, too (unfortunately, for a cost):

| cite | improve this answer | |
$\endgroup$
  • 5
    $\begingroup$ CCDC now also includes the ICSD structures. Also note that you can search for free and also access and dowload the single structures from these results. In contrast to many other sources the database is curated by an editorial team. $\endgroup$ – Gerhard Goldbeck Apr 29 at 7:21
  • $\begingroup$ @GerhardGoldbeck I didn't know that. Thanks, it is a very convenient way to reach ICSD. $\endgroup$ – Greg Apr 29 at 20:55
  • $\begingroup$ One caveat to CCDC is that the reuse of derived data requires permission. $\endgroup$ – Geoff Hutchison May 2 at 19:39
16
$\begingroup$

In addition to above recommendations, I also use American Mineralogist Crystal Structure Database.

http://rruff.geo.arizona.edu/AMS/amcsd.php

The good thing about this place is that you can check the publications related to a specific geometry.

I usually use AMCSD and Materialsproject.

| cite | improve this answer | |
$\endgroup$
15
$\begingroup$

2DMatPedia

An open computational database of two-dimensional materials. A large dataset of 2D materials, with more than 6,000 monolayer structures, obtained from both top-down and bottom-up discovery procedures

2D structures and layered materials

Results from screening all known 3D crystal structures finding those that can be computationally exfoliated producing 2D materials candidates.

TopoMat database

The database contains the results of high-throughput first-principles screening of known crystal structures for topological materials (topological insulators, Dirac and Weyl semimetals, etc.).

Update

I recently came across the publication Data‐Driven Materials Science: Status, Challenges and Perspectives by Himanen et. al featuring this list of current major materials data infrastructures.

enter image description here enter image description here enter image description here

References:

  1. Himanen, Lauri, et al. "Data‐Driven Materials Science: Status, Challenges, and Perspectives." Advanced Science 6.21 (2019): 1900808.
| cite | improve this answer | |
$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.