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YKQ98 / Matformer

Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)
MIT License
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Single crystal structure predicts formation energy #3

Closed SomehandYF closed 1 year ago

SomehandYF commented 1 year ago

Hello, I would like to ask how the crystal structure of a cif file can predict the formation energy after I have trained a crystal structure and formation energy model and obtained .pt file. Can you write some code? Thank you very much!

YKQ98 commented 1 year ago

Thanks for the interest in our work!

Could you please check the code in the train.py from line 294 to line 332? You may get some ideas of how to conduct the evaluation after the model is trained.

SomehandYF commented 1 year ago

I have solved the problem, thank you very much for your reply！