|
|
--- |
|
|
configs: |
|
|
- config_name: default |
|
|
data_files: "co/*.parquet" |
|
|
- config_name: info |
|
|
data_files: "ds.parquet" |
|
|
license: mit |
|
|
tags: |
|
|
- molecular dynamics |
|
|
- mlip |
|
|
- interatomic potential |
|
|
pretty_name: HfO2 NPJ 2020 |
|
|
--- |
|
|
### <details><summary>Cite this dataset </summary>Sivaraman, G., Krishnamoorthy, A. N., Baur, M., Holm, C., Stan, M., Csányi, G., Benmore, C., and Vázquez-Mayagoitia, Á. _HfO2 NPJ 2020_. ColabFit, 2023. https://doi.org/10.60732/dcb4440a</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_u40eq96ge40x_0 |
|
|
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
|
|
https://materials.colabfit.org |
|
|
<br><hr> |
|
|
# Dataset Name |
|
|
HfO2 NPJ 2020 |
|
|
### Description |
|
|
6000 configurations of liquid and amorphous HfO2 generated for use with an active learning ML model. |
|
|
### Dataset authors |
|
|
Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur, Christian Holm, Marius Stan, Gábor Csányi, Chris Benmore, Álvaro Vázquez-Mayagoitia |
|
|
### Publication |
|
|
https://doi.org/10.1038/s41524-020-00367-7 |
|
|
### Original data link |
|
|
https://github.com/argonne-lcf/active-learning-md |
|
|
### License |
|
|
MIT |
|
|
### Number of unique molecular configurations |
|
|
5999 |
|
|
### Number of atoms |
|
|
575904 |
|
|
### Elements included |
|
|
Hf, O |
|
|
### Properties included |
|
|
energy, atomic forces, cauchy stress |
|
|
<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) |
|
|
|
