Overcoming the Barrier of Orbital-Free Density Functional Theory in Molecular Systems Using Deep Learning

This is the implementation of the paper "Overcoming the Barrier of Orbital-Free Density Functional Theory in Molecular Systems Using Deep Learning".

M-OFDFT is a deep-learning implementation of orbital-free density functional theory that achieves DFT-level accuracy on molecular systems but with lower cost complexity, and can extrapolate to much larger molecules than those seen during training. See more details in our paper.