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End of preview. Expand in Data Studio
Cite this dataset
Zhang, S., Makoś, M. Z., Jadrich, R. B., Kraka, E., Barros, K., Nebgen, B. T., Tretiak, S., Isayev, O., Lubbers, N., Messerly, R. A., and Smith, J. S. ANI-1xnr. ColabFit, 2025. https://doi.org/10.60732/ad56ac0a
Cite this dataset
Zhang, S., Makoś, M. Z., Jadrich, R. B., Kraka, E., Barros, K., Nebgen, B. T., Tretiak, S., Isayev, O., Lubbers, N., Messerly, R. A., and Smith, J. S. ANI-1xnr. ColabFit, 2025. https://doi.org/10.60732/ad56ac0aThis 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_elj5dyxwg3mw_0
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https://materials.colabfit.org
Dataset Name
ANI-1xnr
Description
ANI-1xnr was developed to train the ANI-1xnr model, intended to model reactive chemistry. Specifically, ANI-1xnr is meant to represent carbon solid-phase nucleation, graphene ring formation from acetylene, biofuel additives, combustion of methane and the spontaneous formation of glycine from early earth small molecules. The dataset was generated using an active learning method in which ab initio nanoreactor simulations supplied MLIP training; the MLIP was subsequently tested and new simulations were generated based on structures tested with high uncertainty to supply the next cycle of MLIP training.
Dataset authors
Shuhao Zhang, Małgorzata Z. Makoś, Ryan B. Jadrich, Elfi Kraka, Kipton Barros, Benjamin T. Nebgen, Sergei Tretiak, Olexandr Isayev, Nicholas Lubbers, Richard A. Messerly, Justin S. Smith
Publication
https://doi.org/10.1038/s41557-023-01427-3
Original data link
https://doi.org/10.6084/m9.figshare.22814579
License
CC-BY-4.0
Number of unique molecular configurations
196550
Number of atoms
27209270
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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