Plotting

mlptrain.configurations.plotting.error_force_histogram_per_elements(config_set: ConfigurationSet, file_name: str = 'force_error_hist_elements') → None

Print histogram of force errors for each element separately. Assumes that every configration contains the same structures.

mlptrain.configurations.plotting.error_histogram(config_set: ConfigurationSet, file_name: str = 'error_histogram') → None

Plot distribution of errors in energies and forces for given configuration set

mlptrain.configurations.plotting.error_histogram_index(config_set: ConfigurationSet, index: list[int] | None = None, file_name: str = 'error_histogram_index') → None

Plot distribution of errors in energies and forces for given configuration set

Parameters:

file_name – Name of the file

mlptrain.configurations.plotting.parity_plot(config_set: ConfigurationSet, file_name: str = 'parity') → None

Plot parity plots of energies, forces and temporal differences (if present) otherwise the residuals over the configuration index