This code purpose is to recreate Energy Adsorption Map (EAM) using machine learning.
running file "run.py" will train a model using an ase ".traj" object as a training set. It then predicts on a n \times n regular grid above the POSCAR file the adsorption energy. Results are written on a ".txt" file.
running file "run.py" will train a model using an ase ".traj" object as a training set. It then predicts on a n $\times$ n regular grid above the POSCAR file the adsorption energy. Results are written on a ".txt" file.
train set file, POSCAR file, n value as well as parameters for the SOAP and Gaussian Process Regression can be modify in the "run.py" file.
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@@ -30,9 +30,9 @@ 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) focuses.
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.
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.
