Published February 16, 2021
| Version v1
Dataset
Open
Analytic Electron Density Representation for Electron Density Learning
Description
Analytic Electron Density Representation for Electron Density Learning
Electron density learning is a new path for machine-learning in chemistry. In this dataset, we provide a benchmark of analytic wave-functions of small organic molecules that can be used to teach machine learning-algorithms. All densities have been computed at the DFT level (wB97X/6-31+G(d)).
The readme.md includes information about how to read it.
Note: The all20set is not uploaded because of its size, exceeding the 50GB. If you need it, you can contact us at bruno.czuviria@upm.es
Files
gdb7.json
Files
(10.3 GB)
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