Dataset from J. Am. Chem. Soc. paper: Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions
Authors/Creators
- 1. University of California, Los Angeles
Description
Dataset of the article "Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions" accepted in J. Am. Chem. Soc.
- ensemble_GCGA_all.db: The ASE database of all unique surface states from the grand canonical genetic algorithm (GCGA) search.
- ensemble_LELM_refined.db: The ASE database of low-energy local minima surface states after refinement.
- ensemble_LELM_GCDFT.db: The ASE database of low-energy local minima surface states with energy-potential relations obtained from grand canonical density functional theory (GCDFT) calculations.
- input_GCGA.zip: input files of the GCGA search.
- input_GCDFT.zip: input files of the GCDFT calculation.
GCGA and GCDFT calculations are performed using the workflow or wrapper in the GOCIA package (https://github.com/zishengz/gocia)
Files
input_GCDFT.zip
Files
(82.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:42bf52629ba3f672c3e9b0d8fd359fc2
|
78.1 MB | Download |
|
md5:4ba3d3419b61f8cbab77ad7f9467cef5
|
2.6 MB | Download |
|
md5:a535617f0f42b61a7c4c67f7ffb05a3e
|
1.7 MB | Download |
|
md5:e149f0c96f64ce5000cb6df1fd050d85
|
1.5 kB | Preview Download |
|
md5:ccb0b639e16ed29e9b21cfd99326a7de
|
202.0 kB | Preview Download |
Additional details
Related works
- Is part of
- Journal article: 10.1021/jacs.2c06188 (DOI)