|
|
--- |
|
|
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: Si-H-GAP reference |
|
|
--- |
|
|
### <details><summary>Cite this dataset </summary>Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. _Si-H-GAP reference_. ColabFit, 2023. https://doi.org/10.60732/54bc0a93</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_a3v4bu6mts6b_0 |
|
|
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
|
|
https://materials.colabfit.org |
|
|
<br><hr> |
|
|
# Dataset Name |
|
|
Si-H-GAP reference |
|
|
### Description |
|
|
A reference set of configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations were used to evaluate training on a GAP model. |
|
|
### Dataset authors |
|
|
Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Goodnick, Gábor Csányi, Gergely T. Zimányi |
|
|
### Publication |
|
|
https://doi.org/10.1103/PhysRevMaterials.6.065603 |
|
|
### Original data link |
|
|
https://github.com/dgunruh/Si-H-GAP |
|
|
### License |
|
|
CC-BY-4.0 |
|
|
### Number of unique molecular configurations |
|
|
114 |
|
|
### Number of atoms |
|
|
24895 |
|
|
### Elements included |
|
|
H, Si |
|
|
### 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) |
|
|
|
