property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1208922673301597351472723
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| 2025-07-30T21:30:56
|
DS_elj5dyxwg3mw_0
| 1
|
CP2K
|
KS-DFT-BLYP+D3
| -1,446.83023
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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
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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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