Thermalized (350K) QM7b, GDB-13, water, and short alkane quantum chemistry dataset including MOB-ML features
CaltechDATA2019
Citations Over Time
Abstract
MOB-ML features, HF energies, pair correlation energies, and geometries. Data are provided for water, a dataset of alkanes, the QM7b dataset, and a subset of GDB13. File updated 2019-09-04 to add missing energy.dat to qm7b_T folder
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