The AQM dataset is provided in two HDF5 files in a ZENODO.ORG data repository . The QM structural and property data of the 59, 783 conformations corresponding to 1, 653 molecules in both gas phase and implicit water were stored in the AQM-gas.hdf5 and AQM-sol.hdf5 files, respectively. Additionally, we have uploaded the AQM-initial.hdf5 file which only contains the structural data of the 2, 242, 490 conformations corresponding to the initial set of 2, 635 molecules (obtained by using CREST code). One can also find there a README file with technical usage details and an example of how to access the information stored in AQM (see readAQM.py file).