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My DFT dataset produced by VASP
The format of my dataset is ./CHCH/(OUTCAR,CONTCAR), ./CH2CH2/(OUTCAR,CONTCAR), and stored in a paths.log. In Mace, I am wondering how to process this dataset into a h5f file for mace training. Additionally, I have utilized deepmd-kit and dpdata to transformed it into Multisystem as MultiSystems (10 systems containing 247 frames), Is there any interface to do this?
This discussion was converted from issue #659 on October 29, 2024 11:44.
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My DFT dataset produced by VASP
The format of my dataset is
./CHCH/(OUTCAR,CONTCAR)
,./CH2CH2/(OUTCAR,CONTCAR)
, and stored in apaths.log
. In Mace, I am wondering how to process this dataset into ah5f
file for mace training. Additionally, I have utilizeddeepmd-kit
anddpdata
to transformed it intoMultisystem
asMultiSystems (10 systems containing 247 frames)
, Is there any interface to do this?Screenshots
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