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The help page What topics can I ask about here? says:

Please look around to see if your question has been asked before. It’s also OK to ask and answer your own question.

That leaves some wiggle room, so I'll ask more specifically.

For example can I ask questions about modeling of 2D honeycomb lattice materials, such as those mentioned in Are all stable Xenes (graphene-like 2D honeycomb sheets) buckled? Could they be questions of modeling 2D free-standing sheets or would they have to be adsorbed on the surfaces of 3D crystals?

Which makes me wonder how surface science fits in to this site. When I think of "materials" I imagine 3D, even if it's a nanoparticle. Xenes and nanotubes could also be thought of as big molecules, whereas graphiite would be a traditional material.

Where's the cutoff between the modeling of large molecules and the modeling of materials proper? is also on-topic in Chemistry SE.

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The way I see the site developing, materials can encompass anything from small molecules, proteins/oligomers, and nanoparticles (finite size) to solids, 2D sheets/tubes, and gas/liquid mixtures (effectively infinite in calculation).

Where I think we differ from Chem and Physics is the desired emphasis behind such questions. Here, I think fitting questions will focus less on the material/molecule itself and more on the techniques and best practices for modelling them. So I would your Xenes question might be slightly off-topic here as it is really more a question about the class of compound than an attempt to model them. However, a slight variation where say, you had optimized a structure for these compounds that didn't exhibit buckling contrary to the prior paper and you wanted to know whether this was actually incorrect and if so how it could be fixed, that would seem to fit within the scope of the site.

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    $\begingroup$ It is also worthwhile to point out again, that when most people think of materials they exclude molecules. To fix this, there has already been discussion on changing the name to molecular and materials. modeling.materials.meta.stackexchange.com/questions/16/… $\endgroup$
    – Cody Aldaz
    Apr 30, 2020 at 22:08
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2D and 3D lattices, crystals, and materials in general are completely on topic in my opinion!

As for your concern about DFT being on-topic at ChemSE, here I will cite Tyberius who knows the ChemSE very well and has about 10,000 reputation there:

From my own experience with Chem, computational questions are still fairly niche there, often having difficulty attracting the specialized, expert attention they would need.

Source: https://area51.meta.stackexchange.com/a/31123/190792

So far we have about 20 questions/day here:

And we are just getting started (it's only been 1 day and only 40% of the followers from Area51 have had a chance to join Beta so far; plus we will not be advertising everywhere until it goes to Public Beta, since a lot of us are academics that don't want to gain a negative reputation for spamming people with sites that turn out not to be the "real thing").

We are planning to ramp up to 100 questions/day in the coming weeks.

The DFT tag on Chem SE has only 6 questions/month, and 32 questions this year:

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Here at this site, we already have 10 DFT questions in the first day and a half, even though most people do not even know about our site yet and we do not show up on the main SE page or in Google Searches while in "Private" Beta:

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So expert-level DFT questions will probably get more attention from high-level experts here.

Finally, I will repeat what I wrote at the end of this answer on the topic of overlapping SE sites:

If I may cite what Rory Alsop recently said on the Drones SE chat, the idea is that if a question overlaps with multiple SE sites, then it is the asker's choice where to put the question if they think the question would be well received on a particular site, and the community/mods can help suggest a migration to a different site if it turns out that the question might get a more valuable response somewhere else:

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Finally I would like to cite users Mark and Catija from the DronesSE Meta site, when asked whether or not a certain type of question was on topic:

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    $\begingroup$ So expert-level DFT questions will probably get more attention from high-level experts here, whereas beginning-level questions can always be asked at Chem SE. Sorry, but while it might be true that you could be able to find more experts about DFT here, Chemistry.se is absolutely not the place to ask beginners questions about DFT. They are likely to be closed immediately. Also, I do not share your incredibly optimistic outlook on questions per day. $\endgroup$
    – Martin - マーチン
    May 1, 2020 at 15:55
  • $\begingroup$ @Martin-マーチン I have now removed my sentence about beginner-level DFT. By "beginner level" I thought that research-level academics that do experiments but do not have much experience with calculations, might at some point ask for advice about DFT (this is what I originally wrote but then I removed it because I felt the answer was getting long). I saw a lot of homework type questions on ChemSE, so I thought an experimental professor that has a "beginner" DFT question might find their question on-topic, but you of course know better than anyone because you're a mod there :) $\endgroup$
    – I have no free time anymore
    May 1, 2020 at 23:15
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    $\begingroup$ About me saying that I envision ramping up to 100 questions/day: I just want to say that throughout the 8-month A51 process, and when I started preparing for it almost 2 years ago (summer 2018), I've been told by more than 30 people that I wouldn't get through Area51, which is understandable because it takes so much hard work and 99% of the proposals do not get past commitment. There is a lot more planned though, including a large materials manufacturing company that expressed interest in sponsoring the site, and I plan to start pursuing these avenues much more once we reach Public Beta :) $\endgroup$
    – I have no free time anymore
    May 1, 2020 at 23:24
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    $\begingroup$ Maybe this is better discussed in Matter Modeling Chat. I appreciate everything you do for getting this off the ground. It's true that there are a lot of homework like questions coming in as you have no control over what gets asked. It is very much a community effort to weed out what is good enough to be retained. Quality over quantity, always. It's maintenance that's not much fun sometimes. This is one reason why you don't find that many questions about this topic there. Finding the balance between being open to learners and retaining interest of the experts is a thin line to walk and it is seriously hard. $\endgroup$
    – Martin - マーチン
    May 2, 2020 at 0:00

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