To serve wider applicaitons and multiple loss functions formula in Machine Leanring Electronic Simulaitons, it's necessary to implement an Extractor of Final total energy Etot in DFTIO.
This extractor would at least serve the following DFT packages:
This extractor should support extraction of Etot in various scenarios like static calculation and MD.
The extracted Etot would be saved as a scalar for single structure and a list for a trajectory.
To serve wider applicaitons and multiple loss functions formula in Machine Leanring Electronic Simulaitons, it's necessary to implement an Extractor of Final total energy
Etotin DFTIO.This extractor would at least serve the following DFT packages:
This extractor should support extraction of Etot in various scenarios like static calculation and MD.
The extracted
Etotwould be saved as a scalar for single structure and a list for a trajectory.