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mkhorton commented on The origin of the strong form of superconductivity   quantamagazine.org/high-t... · Posted by u/nsoonhui
dmitrybrant · 3 years ago
I assume this is already being done, but I've had the following idea kicking around for a while:

Create a simulation, down to the quantum states, of a lattice of molecules at a certain simulated temperature (say, room temperature), and induce a simulated current through the lattice, and see if it superconducts. Proceed by iterating through billions of permutations of compounds in the simulated lattice, until the simulation finds a room-temperature superconductor.

Assuming this is feasible, does anyone know of organizations that are doing this?

mkhorton · 3 years ago
Not for superconductivity specifically, but for a broad range of properties of crystals, this is what the Materials Project[0] does.

Materials Project is funded by the US Department of Energy and uses supercomputing to simulate hundreds of thousands of different crystal structures on the quantum mechanical level to try and find those which have useful properties for practical applications.

This line of research is broadly called “materials discovery”, “materials design” (often “high throughput”) or even “materials genomics” depending on who you ask. These terms are provided in case anyone wants to search and read more about it.

[0] https://materialsproject.org

mkhorton commented on The Materials Project   materialsproject.org/... · Posted by u/infinitydeltax
kragen · 3 years ago
If someone were to try to do a bulk download of the data (well, or whatever they thought was the most significant data) through the API for preservation purposes, might it put an undue load on your server infrastructure? Some kind of bulk data download might be useful insurance there.

There seem to be some interesting efforts to run SQLite in the browser so that server infrastructure only has to provide bulk data access, with precomputed indices to avoid full table scans; I wonder if those might be applicable here: https://blog.ouseful.info/2022/02/11/sql-databases-in-the-br... (though of course if you aren't using SQLite as your backend now it might be a headache)

Such an approach, if it were feasible, would have the advantage that bulk data downloads wouldn't look very different from normal use.

mkhorton · 3 years ago
This would be a much bigger conversation, the SQLite efforts are very cool.

Short answer to your question is that the API load should be fine (I regularly download large subsets of the database myself via the API for research purposes), although there are good and bad ways of writing API queries. We have some tutorials, workshops, etc. available to help newcomers to our API write good queries.

We also have an email address set up (heavy.api.use@materialsproject.org) where people can give us a heads up if they are concerned about putting an undue load on our servers; as much as we try to have reasonable automatic limits set, sometimes we have had issues! API traffic continues to grow too, which in some ways is a nice problem to have, but does mean this is a moving target.

mkhorton commented on The Materials Project   materialsproject.org/... · Posted by u/infinitydeltax
elcritch · 3 years ago
This project is amazing. So much useful information! Even if it's just for students or graduate students to learn from.
mkhorton · 3 years ago
Thanks both for the appreciation, it's really nice to see! Will forward to the team :)
mkhorton commented on The Materials Project   materialsproject.org/... · Posted by u/infinitydeltax
denhaus · 3 years ago
lol hi matt! Interesting finding Berkeleytheory folks out in the wild
mkhorton · 3 years ago
hi Alex! :)
mkhorton commented on The Materials Project   materialsproject.org/... · Posted by u/infinitydeltax
pg_bot · 3 years ago
Is there any way to request adding a new theoretical material? There are a couple of scandium based compounds that could theoretically exist that I think would be interesting to reason about.
mkhorton · 3 years ago
Absolutely, yes. Materials Project runs a service called "MPComplete" where people can submit structures to "help complete the database." There's an API, or we're working on a new drag-and-drop interface on the website to quickly upload a CIF or similar.

By all means email me at mkhorton@lbl.gov if you're interested and I can sort it out.

mkhorton commented on The Materials Project   materialsproject.org/... · Posted by u/infinitydeltax
plaguepilled · 3 years ago
Hi there! I'm hoping to learn more about Materials Project. Is your team aware that on the website, the documentation links are not working?
mkhorton · 3 years ago
No, I was not aware, thanks for reporting! Have we missed a link somewhere? Docs link is https://docs.materialsproject.org and is online.
mkhorton commented on The Materials Project   materialsproject.org/... · Posted by u/infinitydeltax
kragen · 3 years ago
The page says the data is licensed under CC-BY (presumably in countries that have sui generis database protection, rather than countries like the US where facts aren't copyrightable). This is great!

Is there a torrent? How can we ensure that this treasury of materials knowledge is preserved 64, 256, or 1024 years into the future, even if, for example, the US goes to war against Russia or China and decides to criminalize exporting materials data?

mkhorton · 3 years ago
In the short (~decade) term, we do tape backups of calculation data in Berkeley, and offload data to an independently-funded European project (NOMAD), to ensure data is in at least two locations. Likewise, our production databases are automatically backed up in the cloud, but we also keep a local mirror on a bare metal server. In the longer 2^6-year time frame or further out still, I would just be flattered if the data is at all still useful for people. I think it's fair to say our community has a lot of challenges to face before we get to that point.

We don't seed any torrents ourselves and only support API access (mainly because we're a small team and have to focus our effort), but with the open license I hope the data can live on wherever/however it can.

mkhorton commented on The Materials Project   materialsproject.org/... · Posted by u/infinitydeltax
mikewarot · 3 years ago
Long ago, I had a more than passing interest in the idea of ultraconductors, which were purported to be a string of "polarons" grown in tricky conditions on the surface of polymers, using ozone, UV, and a strong applied electric field. The company died in 2008... due to either it being a grift, or just the crash.

*Supposedly, they possessed conductivity about 10^6 times that of silver at room temperature, along the axis of growth.

Is there any way I could use this to see if there was merit in that idea?

mkhorton · 3 years ago
> Is there any way I could use this to see if there was merit in that idea?

It likely can't give you an instant answer, but it can be a good starting point for a research project. For example, Materials Project has information about the dielectric properties of a material, has datasets for electron conductivities, vibrational (phonon) properties and the like. So you would start by searching the dataset for the properties of interest to get a shortlist of candidate materials, and then do more focused studies based on those.

Note that the Materials Project does also have known materials in its database that are currently used extensively in real-world devices too, so it can also be used to provide additional information about those materials. In this way, if you're looking for an improvement on an existing material, you can start with a known-good material and see if similar materials might exist that offer an improvement on your property of interest.

mkhorton commented on The Materials Project   materialsproject.org/... · Posted by u/infinitydeltax
photochemsyn · 3 years ago
Is this aimed at inorganic materials in general, or are there areas of specialization like say, industrial catalysts for fluid-bed processes etc?
mkhorton · 3 years ago
It is aimed at inorganic materials in general, and many of the calculations are bootstrapped from existing experimental crystal databases.

However, this is not to say there aren't some biases. A lot of the Materials Project collaborators work on battery research, so there is some bias towards battery materials. But people have used MP to search for new photocatalysts, for example (or carbon capture materials, new phosphors, thermoelectrics for solid-state refrigeration, lead-free piezoelectrics, transparent conductors, etc.. the list goes on).

mkhorton commented on The Materials Project   materialsproject.org/... · Posted by u/infinitydeltax
infogulch · 3 years ago
That Chemist tried to use a paper published in Nature to synthesize something for his lab, but he found a number of potential concerning details in the paper and was unable to reproduce it using the published method. The authors and publication ghosted him and the paper was still up after 2 months. https://www.youtube.com/watch?v=-WPBtFTLZnM

How do projects like this deal with papers published based on falsified data? Do they reproduce any of the source data themselves?

mkhorton · 3 years ago
> How do projects like this deal with papers published based on falsified data? Do they reproduce any of the source data themselves?

I can't speak to this specific instance, but Materials Project does try to pay close attention to questions of reproducibility and provenance. Materials Project runs open-source repos[0] so that its methods can be verified, individual calculations are available via an API[1] and we also partner with NOMAD[2] to make larger files and calculation artifacts available for direct download. This is in addition to documenting methods via peer-reviewed papers, online docs, etc.

This is not to say that issues of reproducibility don't still exist, or that we ourselves couldn't be doing better. It's a big problem in the community.

[0] https://github.com/materialsproject [1] https://api.materialsproject.org/docs [2] https://www.nomad-coe.eu

u/mkhorton

KarmaCake day59May 11, 2017
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A researcher and software developer for the Materials Project working on bringing materials science data to the world.
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