diff --git a/README.md b/README.md index 9fb0720ebad299334d9ef08e1633df1d702f716a..16410000da94443fe126a5d7248a3cbe681e6448 100644 --- a/README.md +++ b/README.md @@ -1,16 +1,38 @@ ### Prerequisites -The codes uses SOAP descriptors throught the Dscribe Library, Machine Learning tools with scikit-learn library and the Atomic Simulation Environment (ASE) Library. +The codes uses SOAP descriptors through the Dscribe Library, Machine Learning tools with scikit-learn library and the Atomic Simulation Environment (ASE) Library. + +Here is the list of libraries you need to install to execute the code: +- python = 3.10 +- ase==3.22.1 +- scikit-learn==1.4.1 +- dscribe==2.1.0 +- numpy==1.26.4 +- scipy==1.12.0 +- matplotlib==3.8.3 + +All of them can be installed via `pip` , e.g. +``` +pip install -r requirements.txt +``` + ## Usage 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 predict on a n X 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. +The code to obtain AEM image like "Ag111_AEM.pdf" is also given and uses matplotlib package. Run in same repository as "results.txt" obtain previously to obtain AEM pdf map. + +## Data bases + +Two data bases are given in this git. The minimum working exemple is focus on the adsorption of Hydrogen on Ag(111). The data for Hydrogen adsorption on Al_{13}_Co_{4}(100) on wich the related [paper](https://doi.org/10.1021/acs.jctc.4c00367) + +