5.2. [mlref] section

Set options for retrieving only atomic configurations from the results of RXMC calculations. This is used, for example, to evaluate the accuracy of neural network models and to extend the training data. The file format is as follows.

[mlref]
nreplicas = 3
ndata = 50

5.2.1. Input Format

Keywords and their values are specified by a keyword and its value in the form keyword = value. Comments can also be entered by adding # (Subsequent characters are ignored).

5.2.2. Key words

• About replica

  • nreplicas

    Format : int (natural number)

    Description : The number of replicas.

  • ndata

    Format : int (natural number)

    Description : The number of data (configuration) to be sampled

  • sampler

    Format : string (default: “linspace”)

    Description : The method to extract \(N_\text{data}\) samples from \(N\) samples generated by Monte Carlo method.

    • “linspace”

      Extract equilispaced samples by numpy.linspace(0, N-1, num=ndata, dtype=int)

    • “random”

      Random sampling by numpy.random.choice(range(N), size=ndata, replace=False)