Question on chosing Hyperparameter

[zjucm]

Dear author:
I am wondering how can I choose the appropriate hyperparameter based on my own dataset？For example , I have a SiC dataset. Are there any stratgies？

[brucefan1983]

Usually it is a good practice to start from the default values (see the bottom of this page: https://gpumd.org/nep/input_files/nep_in.html). For SiC, I would like to change the cutoff to 5 4 and use default values for all other hyperparameters. So your nep.in would be

type 2 C Si
cutoff 5 4 # you can also try (5 5), or (6 4), or (6 5)

After this, you can try to modify one hyperparameter at one time, and observe how the accuracy (preferably for a testset) and speed change.

[zjucm]

Thank you！I would also like to learn if you have any suggestions on n_max or basis_size ，if there is，I would be more than appreciated!

[brucefan1983]

For basis_size, jsut use the default values, for n_max, larger values give higher accuracy but lower speed. The defaut values are 4 4, which give relatively low accuracy but high speed. You can try to increase n_max to 6 6 or 8 6. Do it and check results, you will gain experiences quickly.

[zjucm]

OK!Thank you!