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    The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations

    The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations by Stefan Ganscha, Oliver T. Unke, Daniel Ahlin, Hartmut Maennel, Sergii Kashubin, Klaus-Robert Müller

    Published 2025-03-01
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