no apparent way to control SOAP hypers in asap command, and defaults aren't great
bernstei opened this issue · 8 comments
bernstei commented
Is there's a way to control SOAP parameters in the command line interface? I'm trying on a pure Li system, and asap gen_desc -f configs.extxyz soap has decided to use n/lmax 6,6 and cutoff=3. For one, we're converging to the opinion that nmax should be larger than lmax (12,3 rather than 6,6), and cutoff 3.0 is definitely too short for Li. asap gen_desc -h doesn't indicate any way to control the SOAP settings. It would also be nice to use the universal multi-SOAPs as well.
BingqingCheng commented
Hello, one needs
Asap gen_desc soap —help to get the help string
For universal soaps
asap gen_desc soap -u smart or minimal or longrange
…On Tue, 26 May 2020 at 18:46, bernstei ***@***.***> wrote:
Is there's a way to control SOAP parameters? I'm trying on a pure Li
system, and asap gen_desc -f configs.extxyz soap has decided to use
n/lmax 6,6 and cutoff=3. For one, we're converging to the opinion that nmax
should be larger than lmax (12,3 rather than 6,6), and cutoff 3.0 is
definitely too short for Li. asap gen_desc -h doesn't indicate any way to
control the SOAP settings. It would also be nice to use the universal
multi-SOAPs as well.
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bernstei commented
Thanks. I thought I checked that, but apparently not. Aah - I may have only tried "-h", not "--help".
bernstei commented
What does "--crossover" do?
BingqingCheng commented
It’s the cross terms between different species when computing the power
spectra
…On Tue, 26 May 2020 at 19:10, bernstei ***@***.***> wrote:
What does "--crossover" do?
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gabor1 commented
And does it default to on or off?
…-- Gábor
On 26 May 2020, at 19:13, Bingqing Cheng ***@***.***> wrote:
It’s the cross terms between different species when computing the power
spectra
On Tue, 26 May 2020 at 19:10, bernstei ***@***.***> wrote:
> What does "--crossover" do?
>
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BingqingCheng commented
Off
…On Tue, 26 May 2020 at 19:34, gabor1 ***@***.***> wrote:
And does it default to on or off?
-- Gábor
> On 26 May 2020, at 19:13, Bingqing Cheng ***@***.***>
wrote:
>
>
> It’s the cross terms between different species when computing the power
> spectra
>
> On Tue, 26 May 2020 at 19:10, bernstei ***@***.***> wrote:
>
> > What does "--crossover" do?
> >
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> > You are receiving this because you commented.
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bernstei commented
I would suggest a more descriptive name, maybe "--multispecies_crossterms" ? Also, I think it should default to on.
Noam
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Noam Bernstein, Ph.D.
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BingqingCheng commented
I changed the default behavior to use "minimal" universal soap.
Re crossover, it should adds info, but in practice I don't really see the improvement in visualization.