Published May 20, 2022
| Version v4
Preprint
Open
OrbNet-Equi: Informing geometric deep learning with electronic interactions to accelerate quantum chemistry
Creators
- 1. California Institute of Technology
- 2. Entos, Inc.
- 3. California Institute of Technology; NVIDIA
- 4. Entos, Inc.; California Institute of Technology
Description
Source data for the manuscript "Informing geometric deep learning with electronic interactions to accelerate quantum chemistry"; The SDC21 training dataset; Neural network code and evaluation examples.
Version 2 note: The license is updated. Typos in README.md and minor numerical errors in the U_0 predictions have been corrected.
Version 3/4 note: Additional scripts and summary dataframes for cube-based charge density analysis.
Files
all.zip
Files
(19.1 GB)
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