Delete README.md
Browse files
README.md
DELETED
|
@@ -1,36 +0,0 @@
|
|
| 1 |
-
---
|
| 2 |
-
configs:
|
| 3 |
-
- config_name: default
|
| 4 |
-
data_files: "main/*.parquet"
|
| 5 |
-
license: mit
|
| 6 |
-
tags:
|
| 7 |
-
- molecular dynamics
|
| 8 |
-
- mlip
|
| 9 |
-
- interatomic potential
|
| 10 |
-
pretty_name: AgPd NPJ 2021
|
| 11 |
-
---
|
| 12 |
-
### Cite this dataset
|
| 13 |
-
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
|
| 14 |
-
### View on the ColabFit Exchange
|
| 15 |
-
https://materials.colabfit.org/id/DS_y5m3hunroa7x_0
|
| 16 |
-
# Dataset Name
|
| 17 |
-
AgPd NPJ 2021
|
| 18 |
-
### Description
|
| 19 |
-
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.
|
| 20 |
-
<br>Additional details stored in dataset columns prepended with "dataset_".
|
| 21 |
-
### Dataset authors
|
| 22 |
-
Conrad W. Rosenbrock, Konstantin Gubaev, Alexander V. Shapeev, Livia B. Pártay, Noam Bernstein, Gábor Csányi, Gus L. W. Hart
|
| 23 |
-
### Publication
|
| 24 |
-
https://doi.org/10.1038/s41524-020-00477-2
|
| 25 |
-
### Original data link
|
| 26 |
-
https://github.com/msg-byu/agpd
|
| 27 |
-
### License
|
| 28 |
-
MIT
|
| 29 |
-
### Number of unique molecular configurations
|
| 30 |
-
1691
|
| 31 |
-
### Number of atoms
|
| 32 |
-
14180
|
| 33 |
-
### Elements included
|
| 34 |
-
Ag, Pd
|
| 35 |
-
### Properties included
|
| 36 |
-
energy, atomic forces, cauchy stress
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|