Supporting data for "Machine learning the two-electron reduced density matrix in molecules and condensed phases"

This repository contains the data, scripts, and notebooks required to reproduce the figures and tables of the associated manuscript. Each directory corresponds to a figure or table in the paper. In most directories: - data/ contains raw data, trained machine-learning models, or simulation outputs. - Jupyter notebooks (.ipynb) contain analysis and plotting workflows. - .pdf files correspond to the figures used in the manuscript.