@@ -30,7 +30,7 @@ The code to obtain AEM image like "Ag111_AEM.pdf" is also given and uses matplot
## Data bases
Two data bases are given in this git. The minimum working exemple is focused on the adsorption of Hydrogen on Ag(111). We also give the data for Hydrogen adsorption on Al<sub>13<\sub>Co<sub>4<\sub>(100) on wich the related [paper](https://doi.org/10.1021/acs.jctc.4c00367).
Two data bases are given in this git. The minimum working exemple is focused on the adsorption of Hydrogen on Ag(111). We also give the data for Hydrogen adsorption on Al<sub>13</sub>Co<sub>4</sub>(100) on wich the related [paper](https://doi.org/10.1021/acs.jctc.4c00367).
The data "final.traj" located in the folder "data_Al13Co4" consist of the 20 \times 20 positions above the surface where DFT relaxation is done. In order to recreate results obtained in the [paper](https://doi.org/10.1021/acs.jctc.4c00367), one may create a "train.traj" from a fraction of the "final.traj", then run the code as similarly done in the minimum working exemple.
