Datasets:
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---
configs:
- config_name: default
data_files: "co/*.parquet"
- config_name: info
data_files: "ds.parquet"
- config_name: configuration_sets
data_files: "cs/*.parquet"
- config_name: config_set_mapping
data_files: "cs_co_map/*.parquet"
license: cc-by-4.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: ANI-1
---
### <details><summary>Cite this dataset </summary>Smith, J. S., Isayev, O., and Roitberg, A. E. _ANI-1_. ColabFit, 2024. https://doi.org/10.60732/a57b3cb3</details>
#### This 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
<br><hr>
# 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
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<hr>
# 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. If `cs/` 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).
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)
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