Published February 5, 2024
| Version v1
Journal
Open
Overcoming the Barrier of Orbital-Free Density Functional Theory in Molecular Systems Using Deep Learning
Creators
-
1.
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
Files
(376.6 kB)
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