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Published February 5, 2024 | Version v1
Journal Open

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

  • 1. ROR icon Xi'an Jiaotong University
  • 2. Microsoft Research AI4Science
  • 3. Microsoft AI4Science

Description

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.

Files

M-OFDFT-code.zip

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