|
|
--- |
|
|
configs: |
|
|
- config_name: default |
|
|
data_files: "co/*.parquet" |
|
|
- config_name: info |
|
|
data_files: "ds.parquet" |
|
|
license: cc-by-4.0 |
|
|
tags: |
|
|
- molecular dynamics |
|
|
- mlip |
|
|
- interatomic potential |
|
|
pretty_name: ANI-1x |
|
|
--- |
|
|
### <details><summary>Cite this dataset </summary>Smith, J. S., Zubatyuk, R., Nebgen, B., Lubbers, N., Barros, K., Roitberg, A. E., Isayev, O., and Tretiak, S. _ANI-1x_. ColabFit, 2023. https://doi.org/10.60732/dd0270c8</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_ko3rpzre7bea_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-1x |
|
|
### Description |
|
|
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed. |
|
|
### Dataset authors |
|
|
Justin S. Smith, Roman Zubatyuk, Benjamin Nebgen, Nicholas Lubbers, Kipton Barros, Adrian E. Roitberg, Olexandr Isayev, Sergei Tretiak |
|
|
### Publication |
|
|
https://doi.org/10.1038/s41597-020-0473-z |
|
|
### Original data link |
|
|
https://doi.org/10.6084/m9.figshare.c.4712477.v1 |
|
|
### License |
|
|
CC-BY-4.0 |
|
|
### Number of unique molecular configurations |
|
|
308645 |
|
|
### Number of atoms |
|
|
5229919 |
|
|
### Elements included |
|
|
C, H, N, O |
|
|
### Properties included |
|
|
energy, atomic forces |
|
|
<br> |
|
|
<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) |
|
|
|
