[DFTB-Plus-User] Is it possible for DFTB+ with dpdata

bob zhangchunbo at whu.edu.cn
Sat Jul 3 05:36:22 CEST 2021


Dear all:
     Deepmd is a hot area for perform molecular dynamics. It needs  first principle calculations to provide training data. But VASP is too expensive, the DFTB+ is no expensive and the accuracy is good. I want to use DFTB+ to create the training data. The problem is that, I need dpdata ( https://github.com/deepmodeling/dpdata) to collect data from DFTB+, I am not good at this area. DFTB+ will be added to this?
Thanks
Best regards,
Chunbo Zhang 
  
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