Add link to paper and task category
#1
by nielsr HF Staff - opened
README.md
CHANGED
|
@@ -1,16 +1,20 @@
|
|
| 1 |
---
|
| 2 |
-
license: cc-by-nc-sa-4.0
|
| 3 |
language:
|
| 4 |
- en
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 5 |
tags:
|
| 6 |
- MLIP
|
| 7 |
- 2DMxenes
|
| 8 |
-
pretty_name: Catalys_mxenes
|
| 9 |
-
size_categories:
|
| 10 |
-
- 10K<n<100K
|
| 11 |
---
|
| 12 |
|
|
|
|
| 13 |
|
|
|
|
| 14 |
|
| 15 |
## Repository Structure
|
| 16 |
|
|
|
|
| 1 |
---
|
|
|
|
| 2 |
language:
|
| 3 |
- en
|
| 4 |
+
license: cc-by-nc-sa-4.0
|
| 5 |
+
size_categories:
|
| 6 |
+
- 10K<n<100K
|
| 7 |
+
pretty_name: Catalys_mxenes
|
| 8 |
+
task_categories:
|
| 9 |
+
- graph-ml
|
| 10 |
tags:
|
| 11 |
- MLIP
|
| 12 |
- 2DMxenes
|
|
|
|
|
|
|
|
|
|
| 13 |
---
|
| 14 |
|
| 15 |
+
This repository contains the dataset and models presented in the paper [Benchmark Dataset for Catalysis on 2D MXenes](https://huggingface.co/papers/2606.00794).
|
| 16 |
|
| 17 |
+
The dataset encompasses a comprehensive collection of density functional theory (DFT) calculations for Ti$_2$CT$_y$ MXene configurations and molecular systems. It includes 50,000 calculations for training, 10,000 for testing, and an additional 1,000 larger systems to evaluate how well models generalise. These quantities (atomic forces and formation energies) are used to train and validate machine learning interatomic potential (MLIP) models.
|
| 18 |
|
| 19 |
## Repository Structure
|
| 20 |
|