Name: ANI-1x Extended ID: ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0 Description: ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed. Authors: Justin S. Smith Roman Zubatyuk Benjamin Nebgen Nicholas Lubbers Kipton Barros Adrian E. Roitberg Olexandr Isayev Sergei Tretiak DOI: 10.60732/dd0270c8 Calculated Property Types: atomic_forces energy Elements: C (32.96%) H (48.69%) N (10.12%) O (8.23%) Methods: DFT-ωB97X Software: Gaussian 09 Number of Configurations: 308,645 Number of Atoms: 5,229,919 Publication Link: https://doi.org/10.1038/s41597-020-0473-z Data Source Link: https://doi.org/10.6084/m9.figshare.c.4712477.v1 Other Links: https://doi.org/10.1063/1.5023802 https://doi.org/10.1038/s41467-019-10827-4 https://doi.org/10.1126/sciadv.aav6490 https://github.com/aiqm/ANI1x_datasets