spainn.plotting

class plotting.PlotMAE(database: str, split_file: str = 'split.npz', model_file: str = 'best_model', cutoff: float = 10.0, properties2plot: List[str] | None = None, subset2plot: List[str] | None = None, dot_size: float = 10.0, plot_size: float = 5.0)

A class to generate scatter plots for trained models

Parameters:

• database – path to ASE database

• split_file – Path to file containing splitting information of dataset

• model_file – path best inference model from training to get predictions

• cutoff – cutoff distance for radial basis

• properties2plot – Keys for properties to plot

• subset2plot – List of strings for splitted subsets, i.e., ‘train’, ‘test’ or ‘val’, to plot

• dot_size – size of dots in scatterplot (in pts)

• plot_size – width of subplots (in cm)