Published October 9, 2022
| Version v0.2
Dataset
Open
Molecular simulations and machine learning potentials for graphene on liquid copper
Description
Dataset for the paper:
Gao, H. et al. Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height. Advanced Science 9, 2204684 (2022). (DOI: 10.1002/advs.202204684)
zenodo/dataset/: Training and test sets for MTP
zenodo/md/: Initial atomic models of the Gr-Cu interface, input files and resulting trajectories of MD simulations
zenodo/potentials/: Trained MTP potential files
Files
Files
(5.5 GB)
| Name | Size | Download all |
|---|---|---|
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md5:f971823211b259d012482e45cb7a11a3
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5.5 GB | Download |
Additional details
Related works
- Is supplement to
- Preprint: 10.26434/chemrxiv-2022-99gfv (DOI)
- Journal article: 10.1002/advs.202204684 (DOI)