@@ -7,22 +7,10 @@ The codes uses SOAP descriptors throught the Dscribe Library, Machine Learning t
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@@ -7,22 +7,10 @@ The codes uses SOAP descriptors throught the Dscribe Library, Machine Learning t
This code purpose is to recreate Energy Adsorption Map (EAM) using machine learning.
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.
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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.
## Contact
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## Acknowledgments
Use this space to list resources you find helpful and would like to give credit to. I've included a few of my favorites to kick things off!
*[Choose an Open Source License](https://choosealicense.com)
