energy_plot

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energy_plot#

autoplex.data.common.utils.energy_plot(in_file, out_file, ax, title='Plot of energy', label='energy')[source]#

Plot the distribution of energy per atom on the output vs the input.

Adapted and adjusted from libatoms GAP tutorial page https://libatoms.github.io/GAP/gap_fitting_tutorial.html#make-simple-plots-of-the-energies-and-forces-on-the-EMT-and-GAP-datas

Parameters:

  • in_file (str) – Reference file (e.g. DFT).

  • out_file (str) – MLIP generated data file.

  • ax (Axes) – Panel position in plt.subplots.

  • title (str) – Title of the plot.

  • label (str) – Legend label

Return type:

float

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