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Roadmap New ACE Models #196
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@jameskermode -- can we avoid spins for now please? I am happy to extend the model to allow this. But one thing at a time ... I think for now the big question is whether or not there is still a space for slim ACE-like models. If the other allow (despite the Fe in it) is fine then I'd love to have a test set up. Can we collect datasets we are working with somewhere easily accessible for all? |
@CheukHinHoJerry can you please document here what allow datasets you are playing with ? |
No model extension is required, we could repeat our trick of representing Fe up and Fe down as two separate species (e.g. with Fe and F).
But we can start by fitting a no-spin model to the same FeCrNi dataset and comparing to our trSOAP results from the paper.
Yes, we can do this. Would ACEworkflows be a good place or should we start a new repo? |
I don't mind very much. Are we thinking about working towards a publication? several? In that case a separate repo might be good. the best examples could then be moved into ACEworkflows afterwards? |
I think this is ideal for initial tests. If we cannot match that, then there is not much point trying something harder. |
I am first playing with the AgPd dataset (https://www.nature.com/articles/s41524-020-00477-2#Sec9) and also 3BPA. |
Yes, this sounds good. If you create a private repo we have some other not-yet-published datasets that could be added. |
Sounds good, thank you. I wonder whether MD17r is easier though for initial tests? Others should advise. |
Maybe that will be easiest for the time being. |
Yes, we actually collected various published datasets, and e.g. aspirin (C,H,O) from MD17 should be easier than 3BPA (C,H,O,N). |
created repo. Let me know if I should add anybody else to it. Please look at the issue about how to manage the data. I don't generally like datasets in github repos but maybe the rules have changes and I need to adapt... |
from my group please add @thomas-rocke |
After merging this PR #200 (comment) I think the next thing to do is look at the weight initialization. With the experience of playing with the new ACEmodel up to now I think this is important
We should probably have another issue discussing weight initialization? I believe certain multilevel strategy will definitely be helpful. |
Yes please open it. It is a big enough topic to discuss separately. |
This issue is to follow-up on #195 , to list remaining open issues and to discuss any further work that needs to be added to bring the new implementation to a stage where (1) it reproduces the old ACE1 results (within some error bar); (2) then match some of the nonlinear ACE results e.g. in Ralf's group; and (3) finally can we go beyond all these?
Open issues
Polynomials
andStaticPolynomials
packages to manage the algebra. (@TSGut ??)sparse_ace_spec
as commented inmodels/utils.jl
List of test datasets
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