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1. mlcolvar mlcolvar Public

   A unified framework for machine learning collective variables for enhanced sampling simulations

   Python 126 34

2. data-driven-CVs data-driven-CVs Public

   Supporting material for the paper "Data driven collective variables for enhanced sampling"

   Brainfuck 20 5

3. deep-learning-slow-modes deep-learning-slow-modes Public

   Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"

   Roff 21 10

4. fessa-color-palette fessa-color-palette Public

   Python 6 3

5. DEAL DEAL Public

   Perego S. and Bonati L., "Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling", npj Computational Materials 10, 291 (2024)

   Jupyter Notebook 10 2