Analytic Electron Density Representation for Electron Density Learning
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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
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UPM创建时间：
2021-02-16
