# The nep.in input file

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## Brief descriptions

- This file specifies some hyper-parameters of the NEP potential.

## File format

- This file has the following fixed form:

cutoff [cutoff] n_max [n_max] l_max [l_max] num_neurons1 [num_neurons1] num_neurons2 [num_neurons2] batch_size [batch_size] maximum_generation [maximum_generation]

- Do not modify the first column above.
- For each row, items within
`[ ]`

are to be filled by the user.

## An example

cutoff 4.0 n_max 6 l_max 4 num_neurons1 20 num_neurons2 0 batch_size 512 maximum_generation 100000

- Explanations:
- The cutoff distance of the potential is 4.0 A.
- The expansion order for the radial part is [math]n_{\rm max}=6[/math].
- The expansion order for the angular part is [math]l_{\rm max}=4[/math].
- The number of neurons in the first hidden layer is 20.
- The number of neurons in the second hidden layer is 0. Therefore, we are using a single hidden layer here.
- The number of configurations used in one batch at one step is 512.
- The training will be carried out for [math] 10^5[/math] generations.