Help in making own database for training

MaterSim / PyXtal_FF

Machine Learning Interatomic Potential Predictions

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Open Gaurav-Arora-MatSci opened 1 year ago

Gaurav-Arora-MatSci commented 1 year ago

Hello Can someone please help me in making my own database using vasprun.xml files that I have after running VASP simulations?

Thank you

qzhu2017 commented 1 year ago

@Gaurav-Arora-MatSci I will have a go sometime this weekend if you can wait.

Gaurav-Arora-MatSci commented 1 year ago

Hello @qzhu2017 Thank you for the reply and yes, that should work for me.

Gaurav-Arora-MatSci commented 1 year ago

Did you had a chance to look at my request?