Companion repository for the paper "Learning mappings between equilibrium states of liquid systems using Normalizing Flows" aka "Boltzmann 2 Boltzmann"
The necessary software for the execution of the notebooks and the instruction for its installation can be found in the folder conda_envs.
In particular see the header of the file spec-file_b2b.txt.
Training Data and parameters for the trained flows can be found on Zenodo.
Download and extract the two archives into the folder WCA2LJ.
Without altering the tree of the repository, you can now run the notebooks. Just remember to set the thermodynamic parameters of the system you are interested in to the appropriate ones and the suffix of the variable run_id (usually to _main for reproducing the runs in the main text of the paper and to _big_network_SM or _long_training_SM for the ones in the supplementary materials).
Do not hesitate to open issues for bugs or questions.