Documentation

Collective variables

The cvs module contains ready-to-use CV classes, grouped by the type of data used for their optimization in the following sub-packages: unsupervised, supervided and time-lagged.

API:

• Collective variables

Core modules

This module contains the building blocks that are used for the construction of the CV classes. We organized them into the following submodules: nn, loss, stats and transform.

API:

• Core modules

Datasets

Here we provide PyTorch- and Lightning-compatible classes that simplify and improve the efficiency of data access.

API:

• Data

Utils

Miscellaneous tools and helper functions:

API:

• Utils

Tools for inspecting & interpreting the models.

API:

• Explain