40
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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 ...
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39
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 ...
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31
votes
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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 ...
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26
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 ...
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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 ...
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21
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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 ...
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19
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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 ...
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19
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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 ...
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18
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.
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17
votes
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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 ...
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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, ...
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14
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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., ...
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14
votes
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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 ...
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11
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 ...
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11
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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 ...
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10
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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&...
9
votes
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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 ...
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9
votes
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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 ...
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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 ":" ...
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9
votes
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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 ...
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9
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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 ...
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9
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Best resources for someone going from experimental to computational chemistry
There are advantages for someone who has experience with both experiments and simulations. You don't mention your specific experimental expertise, but looking for topics (or postdocs) that bridge ...
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8
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Is there a list of all universality classes for phase transitions with examples of each?
I felt that it's important to note that not all universality classes are determined solely by spacial dimension and symmetry, even when the interactions are local.
The easiest model that exemplifies ...
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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 ...
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8
votes
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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:
...
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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. ...
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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 ...
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8
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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. ...
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8
votes
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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 ...
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7
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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 ...
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Only top scored, non community-wiki answers of a minimum length are eligible