Name: ANI-1xBB Extended ID: ANI-1xBB__Zhang-Zubatyuk-Yang-Roitberg-Isayev__DS_psm97yt0sles_0 Description: ANI-1xBB is a dataset of approximately 13.1 million nonequilibrium conformers of small organic molecules (H, C, N, O only; up to 7 heavy atoms; up to 23 atoms total), designed to support the training of reactive machine learning interatomic potentials. Single-point quantum chemistry properties were computed at three electronic temperatures (T_el = 0, 1000, and 5000 K) using B97-3c composite DFT in ORCA 4.2.1 via finite-temperature DFT (Fermi smearing). All geometries were treated as closed-shell (charge = 0, mult = 1); Fermi smearing at T_el = 5000 K approximates the superposition of closed- and open-shell states during bond dissociation and is the primary labeling scheme used for model training in the associated publication. This dataset contains the T_el = 5000 K (b973c_etemp5000) energies and forces; data at T_el = 0 K and 1000 K are available in the original source files. Configuration sets represent: constrained geometry optimization steps (snap_source='opt', ~9% of data) and fixed-distance NVT MD snapshots (snap_source='md', ~91% of data). Authors: Shuhao Zhang Roman Zubatyuk Yinuo Yang Adrian Roitberg Olexandr Isayev DOI: None Calculated Property Types: atomic_forces energy Elements: C (28.89%) H (53.71%) N (10.09%) O (7.31%) Methods: DFT-B97-3c Software: ORCA 4.2.1 Number of Configurations: 13,144,877 Number of Atoms: 184,872,744 Publication Link: https://doi.org/10.1021/acs.jctc.5c00347 Data Source Link: https://kilthub.cmu.edu/articles/dataset/ANI-1xBB_dataset/28405316 Other Links: https://github.com/amateurcat/ANI-1xBB