[HN Gopher] The Materials Project
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The Materials Project
Author : infinitydeltax
Score : 60 points
Date : 2022-07-04 18:04 UTC (4 hours ago)
(HTM) web link (materialsproject.org)
(TXT) w3m dump (materialsproject.org)
| infogulch wrote:
| _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?
| dekhn wrote:
| Retraction watch.
|
| Btw many people (even trained) fail to reproduce legitimate
| work. It may not actually be fake or falsified, typically not
| being able to reproduce an experiment is insufficient evidence
| for retraction. I didn't watch the YouTube video.
| mkhorton wrote:
| > 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
| mikewarot wrote:
| 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 wrote:
| > 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.
| kxyvr wrote:
| For someone that understands this topic better than I, what's the
| difference between the target audience or information from this
| site compared to something like https://www.matweb.com?
| mkhorton wrote:
| There are a few differences, but broadly MatWeb is more useful
| for manufacturing and has a broader range of materials
| available (including plastics, extensive metallic alloys, etc.)
| and real world properties. These are materials you might
| purchase and use today.
|
| In contrast, the Materials Project are computed predicted
| information on inorganic crystals (typically, ideal, on-
| stochiometric crystals), that might be used for many different
| device applications like solar, optoelectronics, batteries,
| etc. Many of these crystals will not be available to purchase
| and will need to be grown in a laboratory, and Materials
| Project is therefore much more focused towards active research
| into new materials.
| mkhorton wrote:
| Hi everyone, fun to see The Materials Project make the front
| page! I work on this, happy to answer any questions.
| kragen wrote:
| 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?
| photochemsyn wrote:
| Is this aimed at inorganic materials in general, or are there
| areas of specialization like say, industrial catalysts for
| fluid-bed processes etc?
| mkhorton wrote:
| 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).
| kennywinker wrote:
| Looks like a fun way to come up with some new forever chemicals!
| philipkglass wrote:
| The term "forever chemicals" has been used to describe
| polyfluorinated organic molecules that are prone to
| bioaccumulation and highly resistant to breakdown by ordinary
| environmental mechanisms. The older term "persistent organic
| pollutants," [1] as codified in the Stockholm Convention on
| Persistent Organic Pollutants, is a broader way of referring to
| the same concept.
|
| The Materials Project is for inorganic crystals. The project
| will not unleash new forever chemicals because it doesn't deal
| with organic molecules.
|
| [1] https://www.epa.gov/international-cooperation/persistent-
| org...
| mkhorton wrote:
| I would agree with your comment, but I think it's fair to ask
| this question. Discovering new materials can have many
| unintended consequences, especially if they contain elements
| that are not earth abundant or have high costs
| (environmental, personal) associated with their extraction.
| kennywinker wrote:
| Yes this comment is easily dismissed as anti-science. But it's
| not. It's anti-harmful-technology. Until we learn to clean up
| our messes (using science!) I don't believe we should get to
| make new messes. So, yeah it's cool they made a database of
| materials, but what are materials people doing coming up with
| new materials - some of which will bio-accumulate - when our
| bodies are still filling up with all the other junk previous
| materials people came up with? It's long past due for
| technology workers to take responsibility for their work and
| stop adding to the "technical debt" of environmental toxins
| we're swimming in.
| csdvrx wrote:
| > Until we learn to clean up our messes (using science!) I
| don't believe we should get to make new messes
|
| What if the new materials are necessary to clean up the old
| messes?
|
| With your method, we'd be stuck forever!
|
| > Until we learn to clean up our messes (using science!) I
| don't believe we should get to make new messes
|
| Software, biology and chemistry are not even remotely
| comparable!
| gaze wrote:
| This is really cool -- I hope it's extended to be a way to
| centralize experimental data about materials as well. For
| instance I want the electron affinity and band gap of mono, bi,
| tri, and many layer black phosphorus or something, and I want to
| see all the different estimates and how they were extracted.
| mkhorton wrote:
| We have a mechanism for upload of experimental data
| (MPContribs[0]), that can then be linked back to the Materials
| Project's "material detail pages" for a given material. This
| also then provides a public API for bulk download of this data.
| We hope this will help make relevant experimental data more
| discoverable.
|
| [0] https://contribs.materialsproject.org
| PaulHoule wrote:
| "Supercomputing" is involved with this because it has electronic
| structure plots and other -- try the "random material" button
| without logging in and you will see most of the key data solid
| state physicists would use to understand a material.
| mkhorton wrote:
| Yes, this is almost exclusively a computational resource, with
| the exception of experimental data contributed by third
| parties. Most of our compute comes from the lovely people at
| NERSC[0].
|
| All our predictions are benchmarked against experimental data
| wherever possible, but it's always a balancing act between
| things that can be calculated reliably and at scale, and the
| latest-and-greatest methods which give the most accurate
| predictions.
|
| [0] https://www.nersc.gov
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