Sample Name	Protocol REF	Assay Name	Raw Data File	Comment[Data Repository]	Comment[Data Record Accession]	Comment[Data Record URI]
molecules in the QM7b and AlphaML showcase databases	Details of the Quantum Mechanical Calculations	qm7b_coords.xyz	qm7b_coords.xyz	Materials Cloud	doi:10.24435/materialscloud:2019.0002/v2	https://doi.org/10.24435/materialscloud:2019.0002/v2
molecules in the QM7b and AlphaML showcase databases	Details of the Quantum Mechanical Calculations	showcase_1_coords.xyz	showcase_1_coords.xyz	Materials Cloud	doi:10.24435/materialscloud:2019.0002/v2	https://doi.org/10.24435/materialscloud:2019.0002/v2
molecules in the QM7b and AlphaML showcase databases	Details of the Quantum Mechanical Calculations	showcase_2_coords.xyz	showcase_2_coords.xyz	Materials Cloud	doi:10.24435/materialscloud:2019.0002/v2	https://doi.org/10.24435/materialscloud:2019.0002/v2
molecules in the QM7b and AlphaML showcase databases	Details of the Quantum Mechanical Calculations	CCSD_daDZ.tar.gz	CCSD_daDZ.tar.gz	Materials Cloud	doi:10.24435/materialscloud:2019.0002/v2	https://doi.org/10.24435/materialscloud:2019.0002/v2
molecules in the QM7b and AlphaML showcase databases	Details of the Quantum Mechanical Calculations	B3LYP_daDZ.tar.gz	B3LYP_daDZ.tar.gz	Materials Cloud	doi:10.24435/materialscloud:2019.0002/v2	https://doi.org/10.24435/materialscloud:2019.0002/v2
molecules in the QM7b and AlphaML showcase databases	Details of the Quantum Mechanical Calculations	B3LYP_daTZ.tar.gz	B3LYP_daTZ.tar.gz	Materials Cloud	doi:10.24435/materialscloud:2019.0002/v2	https://doi.org/10.24435/materialscloud:2019.0002/v2
molecules in the QM7b and AlphaML showcase databases	Details of the Quantum Mechanical Calculations	SCAN0_daDZ.tar.gz	SCAN0_daDZ.tar.gz	Materials Cloud	doi:10.24435/materialscloud:2019.0002/v2	https://doi.org/10.24435/materialscloud:2019.0002/v2
