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-1.0460500717163086,
0.681265294551... | [
false,
false,
false
] | C2H4O4 | CH2O2 | A2B2C | [
"C",
"H",
"O"
] | [
0.2,
0.4,
0.4
] | [
6,
6,
8,
8,
8,
8,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"ANI-1xBB__md__8640fdd3c271df9d9f40dba7"
] | null | {"input": {"basis_set": "def2-mTZVP", "counterpoise_correction": "gCP", "description": "B97-3c composite DFT method with def2-mTZVP basis set, D3BJ dispersion correction, and geometric counterpoise (gCP) correction. Finite-temperature DFT (Fermi smearing) applied at T_el = 5000 K with all geometries treated as closed-s... | true | false | ,C,H,O, |
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Cite this dataset
Zhang, S., Zubatyuk, R., Yang, Y., Roitberg, A., and Isayev, O. ANI-1xBB. ColabFit, 2025. https://doi.org/None
Cite this dataset
Zhang, S., Zubatyuk, R., Yang, Y., Roitberg, A., and Isayev, O. ANI-1xBB. ColabFit, 2025. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_psm97yt0sles_0
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Dataset Name
ANI-1xBB
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).
Dataset authors
Shuhao Zhang, Roman Zubatyuk, Yinuo Yang, Adrian Roitberg, Olexandr Isayev
Publication
https://doi.org/10.1021/acs.jctc.5c00347
Original data link
https://kilthub.cmu.edu/articles/dataset/ANI-1xBB_dataset/28405316
License
CC-BY-NC-ND-4.0
Number of unique molecular configurations
13144877
Number of atoms
184872744
Elements included
C, H, N, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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