diff --git a/README.md b/README.md index f48d94ca8750235bf195c2c5a6269b2d636910bc..9fb0720ebad299334d9ef08e1633df1d702f716a 100644 --- a/README.md +++ b/README.md @@ -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. -<!-- CONTACT --> -## 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: - - - -<!-- ACKNOWLEDGMENTS --> -## 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)