Dataset
ANI-1xnr
Download Original Data files
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Species content of dataset
| Name | ANI-1xnr |
|---|---|
| Extended ID | ANI-1xnr__Zhang-Makos-Jadrich-Kraka-Barros-Nebgen-Tretiak-Isayev-Lubbers-Messerly-Smith__DS_elj5dyxwg3mw_0 |
| 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. |
| 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 |
| DOI |
10.60732/ad56ac0a
https://commons.datacite.org/doi.org/10.60732/ad56ac0a https://doi.datacite.org/dois/10.60732%2Fad56ac0a https://doi.org/10.60732/ad56ac0a Cite as: 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. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces energy |
| Elements |
C (20.46%)
H (31.97%) N (24.45%) O (23.13%) |
| Number of Configurations | 196,550 |
| Number of Atoms | 27,209,270 |
| Publication Link | https://doi.org/10.1038/s41557-023-01427-3 |
| Data Source Link | https://doi.org/10.6084/m9.figshare.22814579 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_elj5dyxwg3mw_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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