38 votes

Is there a database where we can find previously determined geometries of materials?

I agree with the other answer but there are many other resources: Open Crystallographic Database which includes a large set of experimental crystal structures. There's a related Theoretical ...
user avatar
38 votes

Is there a database where we can find previously determined geometries of materials?

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 ...
user avatar
  • 18.5k
27 votes
Accepted

Is there a database where we can find previously determined geometries of materials?

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 ...
user avatar
  • 8,362
25 votes

Is there a database where we can find previously determined geometries of materials?

Depending on what kind of materials looking for the following crystallographic databases can be relevant, too (unfortunately, for a cost): Inorganic Crystal Structure Database (ICSD) by Karlsruhe ...
user avatar
  • 1,638
24 votes

Is there a database where we can find previously determined geometries of materials?

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 ...
user avatar
  • 783
19 votes
Accepted

Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages?

The problem is that this is a highly volatile question. In order to meaningfully benchmark programs, you have to use the exact same compiler flags (may require heavy hacking) and use the same ...
user avatar
  • 14.2k
19 votes
Accepted

What software is needed in chemoinformatics or materials modeling, that a solo programmer could work on?

Disclaimer: I'm the lead developer of Open Babel and Avogadro - and currently mentoring Google Summer of Code projects. The biggest question is more "what kind of topics" interest you and/or what ...
user avatar
18 votes
Accepted

What are some servers that are able to host and share our research data?

First, there are general-use repositories that are not specific to materials modeling. Zenodo. Like several other approaches, each project gets a permanent DOI associated with it, and new versions ...
user avatar
  • 6,852
16 votes
Accepted

Database or repository with values for the Hubbard potential U?

Unfortunately, I don't believe such a resource exists. One should keep in mind that it's not just a matter of a single U value for every metal, of course. The "best" empirical U value will depend on ...
user avatar
  • 6,852
16 votes

Is there a database where we can find previously determined geometries of materials?

Awesome Materials Informatics The community-edited awesome materials informatics list has a section on "machine-readable datasets", many of which contain atomic structures of materials.
user avatar
14 votes

What software is needed in chemoinformatics or materials modeling, that a solo programmer could work on?

OpenBabel And the related Pybel are excellent platforms for starting a project because they have well written C++ and python APIs, and are specifically designed for cheminformatics 101. For example, ...
user avatar
  • 7,744
11 votes
Accepted

Is there a list of all universality classes for phase transitions with examples of each?

A locally interacting system displaying a continuous phase transition belongs to a universality class that is determined solely by the system symmetries and dimensionality. Drawing from Wikipedia's ...
user avatar
  • 774
10 votes
Accepted

Reliability about the predicted two-dimensional crystal structures based on DFT high-throughput calculation?

[Disclaimer - I am one of the co-authors of the 2D database on Materials Cloud (What you call "2D structures and layered materials", publishing the data of this work: N. Mounet et al., ...
user avatar
10 votes
Accepted

How can I find the parameters in a basis set?

Go to Basis Set Exchange and click on the elements in which you're interested, then click the basis set in which you're interested (in your question, you mentioned 6-31G) and then for "Format&...
user avatar
  • 27.8k
9 votes
Accepted

Is there a list of all functionals?

While it doesn't include intended uses directly and isn't necessarily exhaustive, check out the list of exchange-correlation functionals implemented by Libxc. There are a lot! They also include the ...
user avatar
  • 2,871
9 votes
Accepted

Where did the "Computational Chemistry Comparison and Benchmark DataBase" find its scaling factors for vibrational specra?

I have a different page on the NIST website (https://cccbdb.nist.gov/vibscale.asp) that gives uncertainties in the scaling factors. I believe many of these were actually established by NIST themselves ...
user avatar
9 votes

Is there any complete list of open source hubs specifically designed for materials modeling and computational materials science?

The NIST Materials Resource Registry is not limited to computational resources, but refers to many of the codes you're looking for. Searching for "hub" only turns up two listings, both of which are ...
user avatar
  • 291
9 votes

What software is needed in chemoinformatics or materials modeling, that a solo programmer could work on?

When writing some simple Python script in Spyder code editor, I always feel envious of computer science people every time its linting tool points some silly mistake I do, for example, forgetting a ":" ...
user avatar
  • 3,696
9 votes

Are there dashboards displaying experimental properties of molecular materials?

I'm not sure if this will exactly answer your question because dashboard is loosely defined, but I find "networks" to be a great way to represent reaction data. For example, Rxn4Chemistry ...
user avatar
  • 7,744
9 votes
Accepted

Functional group detection for group contribution methods

ErtlFunctionalGroupsFinder A Java library for automated functional group implemented with the Chemical Development Kit (CDK) program. It should run on Windows/Mac/Linux operating systems. It relies on ...
user avatar
  • 13.9k
9 votes

Is there a benchmark paper that takes into account how often each molecule is studied?

I don't think any studies such as this are currently available, however I think they violate a general feeling I have about "benchmarking". Studies which do general benchmarks are designed ...
user avatar
8 votes

Is there a database where we can find previously determined geometries of materials?

As an additional comment, the OPTIMADE consortium is developing a standard REST API to query many different databases with the same API. Version 1.0 of the specs is out (on GitHub, and a version with ...
user avatar
8 votes
Accepted

Finding parameters for a molecule in various forcefields

Running simulations with small molecules is one thing that I found quite difficult especially because most online guides/tutorials are focused on proteins. So, here's a rough idea of what to do: ...
user avatar
  • 5,499
8 votes

Is there a list of all functionals?

I don't think so. The Minnesota functional wiki page is a bit weird, since general density functional approximations don't have a page, and much more popular functionals like various LDAs, GGAs (e.g. ...
user avatar
  • 14.2k
8 votes

Are there dashboards displaying experimental properties of molecular materials?

You can find a list of what you are looking for, in this link attached. Most of them have experimental properties of molecular materials. I have shared a few examples below: Edited: The PDBbind ...
user avatar
  • 1,154
8 votes
Accepted

Is there a database where one can find the Electron Density data of materials?

I recently made charge densities available for the MOFs and coordination polymers of the Quantum MOF (QMOF) Database. Please read the GitHub page for details on how to access the charge densities. ...
user avatar
  • 6,852
8 votes
Accepted

Pycalphad "Failed while parsing" Yttrium from light alloys database

Thanks to Tyberius for pointing out one issue in the database in their comment. The pycalphad database parser is strict, but also tries to prevent ambiguities or mistakes. I made the following ...
user avatar
7 votes

Interpret 2D and 3D data from a PubChem summary of organometallic molecule? Can I "flatten" it when showing on a surface?

The brief answer, remodeled from the comments earlier given: See the entries of COD, https://www.crystallography.net/cod/4331895.html, and their #4331896, #7220156, and #7220157 -- all coordinated ...
user avatar
  • 1,457
6 votes

Is there a free online repository where I can download X-ray diffraction (XRD) data?

The Crystallography Open Database is a good database of experimental crystal structures, take a look at their .hkl files which contain structure factors. The Materials Project, a computational ...
user avatar
  • 1,411
6 votes

What are the databases of semiconductor properties?

Ioffe: New Semiconductor Materials. Biology systems. Characteristics and Properties From the site: This section is intended to systematize parameters of semiconductor compounds and heterostructures ...
user avatar
  • 18.5k

Only top scored, non community-wiki answers of a minimum length are eligible