Post Process Plotting

clease.plot_post_process.plot_convex_hull(evaluate: Evaluate, interactive: bool = False) → Figure

Plot the convex hull of an evaluate object.

Parameters:

• evaluate (Evaluate) – The Evaluate object to draw the convex hull from.

• interactive (bool, optional) – Plot as an interactive figure?. Defaults to False.

clease.plot_post_process.plot_cv(evaluate: Evaluate, plot_args: dict | None = None) → Figure

Figure object of CV values according to alpha values If the plot_args dictionary contains keys, return figure object to relate plot_args keys

Parameters:

• evaluate – Use the evaluate object to define the plot argument.

• plot_args –

  plot_args dictionary contains:

  • ”xlabel”: x-axis label

  • ”ylabel”: y-axis label

  • ”title”: title of plot

Returns:

Figure instance of plot

clease.plot_post_process.plot_eci(evaluate: Evaluate, plot_args: dict | None = None, ignore_sizes=(), interactive: bool = False) → Figure

Figure object of ECI value according to cluster diameter If the plot_args dictionary contains keys, return figure object to relate plot_args keys

Parameters:

• evaluate – Use the evaluate object to define the plot argument.

• plot_args –

  plot_args dictionary contains:

  • ”xlabel”: x-axis label

  • ”ylabel”: y-axis label

  • ”title”: title of plot

  • ”sizes”: list of int to include n-body cluster in plot

• ignore_sizes – list of ints Sizes listed in this list will not be plotted. E.g. ignore_sizes=[0] will exclude the 0-body cluster. Default is to not ignore any clusters.

• interactive – Add interactive elements to the plot.

Returns:

Figure instance of plot

clease.plot_post_process.plot_fit(evaluate: Evaluate, plot_args: dict | None = None, interactive: bool = False) → Figure

Figure object calculated (DFT) and predicted energies. If the plot_args dictionary contains keys, return figure object to relate plot_args keys

Parameters:

• evaluate – Use the evaluate object to define the plot argument.

• plot_args –

  plot_args dictionary contains:

  • ”xlabel”: x-axis label

  • ”ylabel”: y-axis label

  • ”title”: title of plot

• interactive – Add interactive elements to the plot.

Returns:

Figure instance of plot

clease.plot_post_process.plot_fit_residual(evaluate: Evaluate, plot_args: dict | None = None, interactive: bool = False) → Figure

Figure object subtracted (DFT) and predicted energies. If the plot_args dictionary contains keys, return figure object to relate plot_args keys

Parameters:

• evaluate – Use the evaluate object to define the plot argument.

• plot_args –

  plot_args dictionary contains:

  • ”xlabel”: x-axis label

  • ”ylabel”: y-axis label

  • ”title”: title of plot

• interactive – Add interactive elements to the plot.

Returns:

Figure instance of plot