md.data.PowerSpectrum

class md.data.PowerSpectrum(data: HDF5Loader, resolution: int = 4096)[source]

Compute power spectra from a molecular dynamics HDF5 dataset.

Parameters:

  • data (schnetpack.md.utils.HDF5Loader) – Loaded dataset.

  • resolution (int, optional) – Resolution used when computing the spectrum. Indicates how many time lags are considered in the autocorrelation function is used.