@@ -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.
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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## Contact
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.
Your Name -
Project Link:
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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)
