Molecular big data
Using quantum mechanical calculations, a dataset of 62k organic molecules was generated
We generated a dataset of 61,489 molecules extracted from organic crystals in the Cambridge Structural Database. For each molecule, the geometry and several electronic properties calculated with density-functional theory are available. For two subsets, we also supply data from higher level methods, such as hybrid functionals and the GW Green's function method. The dataset is available at . The data is open access and can be freely used for applications, data science and machine learning.
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