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
- python==3.10
- ase==3.22.1
- scikit-learn==1.4.1
- dscribe==2.1.0
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@@ -26,7 +26,7 @@ running file "run.py" will train a model using an ase ".traj" object as a traini
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.
The code to create AEM image like "Ag111_AEM.pdf" is also given and uses matplotlib package. Run in same repository as "results.txt" obtained previously to create AEM pdf map.
