Document cutoff for pair interaction

[YuanbinLiu]

Hi authors,

Could you tell me how I can set different cutoff radii for 2-body and many-body interactions during training an ACE model? I couldn't find the specifics in the documentation.

[cortner]

Hi - thanks for the question. Do you mind moving it into a Discussion thread though rather than an issue?

[cortner]

I'm re-opening this, it needs an example in the documentation, so maybe it's an issue after all. Sorry about this.

[cortner]

Here is a complete list of (current) defaults and kwargs:

const _kw_defaults = Dict(:elements => nothing,
                          :order => nothing,
                          :totaldegree => nothing,
                          :wL => 1.5,
                          #
                          :rin => 0.0,
                          :r0 => :bondlen,
                          :rcut => (:bondlen, 2.5),
                          :transform => (:agnesi, 2, 4),
                          :envelope => (:x, 2, 2),
                          :rbasis => :legendre,
                          #
                          :pure2b => true,
                          :delete2b => true,
                          :pure => false,
                          #
                          :pair_rin => :rin,
                          :pair_rcut => :rcut,
                          :pair_degree => :totaldegree,
                          :pair_transform => (:agnesi, 1, 3),
                          :pair_basis => :legendre,
                          :pair_envelope => (:r, 2),
                          #
                          :Eref => missing
                          )

[cortner]

You can use this as follows:

model = acemodel(elements = [:Si,],
                 order = 3,
                 totaldegree = 10,
                 rcut = 5.0, 
                 pair_rcut = 8.0,
                 pair_degree = 20, 
        )

and so forth...

[cortner]

We should add a list of all defaults and options. Maybe this dictionary can be read in automatically during docs generation and a table generated from it.

[YuanbinLiu]

@cortner, Thanks a lot for this! And it would be very helpful for users if there are some simple comments for each argument in the future documentation. For example, I am a bit confused about "pure2b", "delete2b", and "pure".

[cortner]

Coming back to this, the above applies to 0.6.x but not to 0.8.x. The last suggestion made here about combining lists of arguments with brief docs is good. Maybe we can then also use this to automatically generate documentation pages. Won't manage to do this for 0.8 release but a good idea for the future.