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 presented in the associated manuscript. DATA/ contains the raw data, trained machine-learning models, and simulation outputs used in the manuscript. Each subdirectory corresponds to a specific figure or table. PDF_JN/ contains the Jupyter notebooks (.ipynb) used for data analysis and figure generation, along with the corresponding PDF files of the figures presented in the manuscript. Each subdirectory corresponds to a specific figure or table. GitHub Repo link: https://github.com/Quantum-MultiScale/QMLearn