Description
This is a dataset used to train general-purpose CH GAP interatomic potential [1].
The database contains the following entries:
Dimers of carbon and hydrogen
Trimers
"Soup" structures generated during iterative training
QM9[6] molecules augmented to C and H containing molecules only
Interactive molecules generated using active learning
a-C dataset from [2]
Bulk and surface carbon structures
CH structures geneated using high pressure
The database contains the following entries:
Dimers of carbon and hydrogen
Trimers
"Soup" structures generated during iterative training
QM9[6] molecules augmented to C and H containing molecules only
Interactive molecules generated using active learning
a-C dataset from [2]
Bulk and surface carbon structures
CH structures geneated using high pressure
| Date made available | 4 Apr 2024 |
|---|---|
| Publisher | Zenodo |
Dataset Licences
- CC-BY-4.0
Datasets
-
GAP interatomic potential for C- and H-based systems
Ibagimova, R. (Creator) & Caro Bayo, M. (Creator), Zenodo, 4 Apr 2024
DOI: 10.5281/zenodo.10925278, https://zenodo.org/records/10925279
Dataset