Upload README.md with huggingface_hub
Browse files
README.md
ADDED
|
@@ -0,0 +1,34 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
---
|
| 2 |
+
configs:
|
| 3 |
+
- config_name: default
|
| 4 |
+
data_files: "main/*.parquet"
|
| 5 |
+
license: gpl-3.0
|
| 6 |
+
tags:
|
| 7 |
+
- molecular dynamics
|
| 8 |
+
- mlip
|
| 9 |
+
- interatomic potential
|
| 10 |
+
pretty_name: SIMPLE NN SiO2
|
| 11 |
+
---
|
| 12 |
+
# Dataset
|
| 13 |
+
SIMPLE NN SiO2
|
| 14 |
+
### Description
|
| 15 |
+
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
| 16 |
+
<br>Additional details stored in dataset columns prepended with "dataset_".
|
| 17 |
+
### Dataset authors
|
| 18 |
+
Kyuhyun Lee, Dongsun Yoo, Wonseok Jeong, Seungwu Han
|
| 19 |
+
### Publication
|
| 20 |
+
https://doi.org/10.1016/j.cpc.2019.04.014
|
| 21 |
+
### Original data link
|
| 22 |
+
https://doi.org/10.17632/pjv2yr7pvr.1
|
| 23 |
+
### License
|
| 24 |
+
gpl-3.0
|
| 25 |
+
### Number of unique molecular configurations
|
| 26 |
+
10000
|
| 27 |
+
### Number of atoms
|
| 28 |
+
600000
|
| 29 |
+
### Elements included
|
| 30 |
+
O, Si
|
| 31 |
+
### Properties included
|
| 32 |
+
energy, atomic forces, cauchy stress
|
| 33 |
+
### Cite this dataset
|
| 34 |
+
Lee, K., Yoo, D., Jeong, W., and Han, S. _SIMPLE NN SiO2_. ColabFit, 2023. https://doi.org/10.60732/9903bf08
|