Input/Output
Helper functions for loading dataframes (incl. PLUMED files) and directly creating datasets from them.
.. currentmodule:: mlcolvar.utils.io
.. autosummary:: :toctree: autosummary :template: custom-class-template.rst load_dataframe create_dataset_from_files
Time-lagged datasets
Create a dataset of pairs of time-lagged configurations.
.. currentmodule:: mlcolvar.utils.timelagged
.. autosummary:: :toctree: autosummary :template: custom-class-template.rst create_timelagged_dataset
FES
Trainer
Functions used in conjunction with the lightning Trainer (e.g. logging, metrics...).
.. currentmodule:: mlcolvar.utils.trainer
.. autosummary:: :toctree: autosummary :template: custom-class-template.rst MetricsCallback
Compute (and plot) the free energy surface along the CVs.
.. currentmodule:: mlcolvar.utils.fes
.. autosummary:: :toctree: autosummary :template: custom-class-template.rst compute_fes
Plotting utils
.. currentmodule:: mlcolvar.utils.plot
.. autosummary:: :toctree: autosummary :template: custom-class-template.rst plot_metrics plot_features_distribution