[HN Gopher] The Materials Project ___________________________________________________________________ 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 ___________________________________________________________________ (page generated 2022-07-04 23:00 UTC)