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End of preview. Expand
in Data Studio
Cite this dataset
Smith, J. S., Isayev, O., and Roitberg, A. E. ANI-1. ColabFit, 2024. https://doi.org/10.60732/a57b3cb3
Cite this dataset
Smith, J. S., Isayev, O., and Roitberg, A. E. ANI-1. ColabFit, 2024. https://doi.org/10.60732/a57b3cb3This 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_p4evspy1ntcs_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
ANI-1
Description
ANI-1 is a dataset of 20 million conformations with calculated non-equilibrium energy values. The conformations are based on a subset of the GDB-11 dataset, each molecule containing between 1 and 8 heavy atoms, with atomic species limited to C, N and O. Configuration sets are included for standard and high energy (defined as energies greater than 275 kcal*mol-1 higher than the lowest energy conformer) conformations, and, within these, number of heavy atoms per molecule.
Dataset authors
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
Publication
https://doi.org/10.1038/sdata.2017.193
Original data link
https://doi.org/10.6084/m9.figshare.c.3846712.v1
License
CC-BY-4.0
Number of unique molecular configurations
24389594
Number of atoms
392138641
Elements included
C, H, N, O
Properties included
energy
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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