Amorphous Limit

Materials Project
1

Hi there,

I recently rediscovered the synthesizability skyline paper and was wondering if there are any plans to calculate amorphous limits in a high-throughput way and add to the MP? This would obviously be really handy for any kind of screening projects.

Thanks,
Kyle

2

Hi @kdmiller,

Yes, this is in the works. The amorphous limit will never truly be “high-throughput” since it has to be determined for every single chemistry and stoichiometry, however we have good coverage of common chemical systems already and we’re hoping an interpolation scheme might work for those systems we do not have.

The amorphous calculations mentioned in that paper were recently added to the public Materials Project database during a recent database release and are now available. Further integration to display amorphous limits on those materials where they’re available is planned.

As a disclaimer, I’m not working first-hand on this myself, @shyamd and @esivonxay may be able to comment further.

Best,

Matt

3

Thanks, @mkhorton! I look forward to its expanded availability.

Do you know if it’s available through pymatgen yet?

Best,
Kyle

4

No, in terms of data, pymatgen is accessing and retrieving data from MP so it has to be on MP first. We might be able to add a flat json file for the systems already listed in that paper however, I’ll have a chat with colleagues.

5

Sounds good, thanks!

6

Oooh…something cooking for the next-gen site. How can I find materials with a calculated amorphous limit?

https://next-gen.materialsproject.org/materials/mp-10659#thermodynamic_stability

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