stefanomuscat / md-stateinterpreter

stateinterpreter

Supporting code and material for the publication:

Novelli, Bonati, Pontil and Parrinello, Characterizing Metastable States with the Help of Machine Learning, JCTC (2022)

Getting started

To install stateintepreter first clone the repository:

git clone https://github.com/luigibonati/md-stateinterpreter.git

Install the dependencies, e.g. by:

cd stateinterpreter
pip install -r requirements.txt

Install the stateintepreter package:

pip install .

Additional requirement: mlcvs

In order to identify the slow collective variables we use the TICA-based CVs , which we optimize using the mlcvs package. Please see the instructions on how to install it.

Tutorials

Check out the tutorials to see how to use the functionalities of stateinterpreter.

Project based on the Computational Molecular Science Python Cookiecutter version 1.6.