Research data supporting "A unified machine-learning framework for ab initio multiscale modeling of liquids"

This directory contains the research data supporting the manuscript: "A unified machine-learning framework for ab initio multiscale modeling of liquids" Authors: Bui, Anna; Cox, Stephen Paper published at: Proc. Natl. Acad. Sci. U. S. A. Preprint: https://arxiv.org/abs/2603.20493 It contains source data for the figures in the manuscript, example simulation inputs and the training data for the neural density functionals. For detailed information of the dataset and models, please refer to the README.md files in the sub-directories and the manuscript. For script to train the models and do classical density functional theory calculations, see: https://github.com/annatbui/mlip-neuraldft