|
|
--- |
|
|
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: mit |
|
|
tags: |
|
|
- molecular dynamics |
|
|
- mlip |
|
|
- interatomic potential |
|
|
pretty_name: AgPd NPJ 2021 |
|
|
--- |
|
|
### <details><summary>Cite this dataset </summary>Rosenbrock, C. W., Gubaev, K., Shapeev, A. V., Pártay, L. B., Bernstein, N., Csányi, G., and Hart, G. L. W. _AgPd NPJ 2021_. ColabFit, 2023. https://doi.org/10.60732/b0e39006</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_y5m3hunroa7x_0 |
|
|
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
|
|
https://materials.colabfit.org |
|
|
<br><hr> |
|
|
# Dataset Name |
|
|
AgPd NPJ 2021 |
|
|
### Description |
|
|
The dataset consists of energies, forces and virials for DFT-VASP-generated Ag-Pd systems. The data was used to fit an active learned dataset which was used to compare MTP- and SOAP-GAP-generated potentials. |
|
|
### Dataset authors |
|
|
Conrad W. Rosenbrock, Konstantin Gubaev, Alexander V. Shapeev, Livia B. Pártay, Noam Bernstein, Gábor Csányi, Gus L. W. Hart |
|
|
### Publication |
|
|
https://doi.org/10.1038/s41524-020-00477-2 |
|
|
### Original data link |
|
|
https://github.com/msg-byu/agpd |
|
|
### License |
|
|
MIT |
|
|
### Number of unique molecular configurations |
|
|
993 |
|
|
### Number of atoms |
|
|
7260 |
|
|
### Elements included |
|
|
Ag, Pd |
|
|
### 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) |
|
|
|
