is it ok? or in the future?
can the trained ML_FF be used in the third part MD code? such as LAMMPS
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suojiang_zhang1
- Newbie
- Posts: 44
- Joined: Tue Nov 19, 2019 4:15 am
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pedro_melo
- Global Moderator
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- Joined: Thu Nov 03, 2022 1:03 pm
Re: can the trained ML_FF be used in the third part MD code? such as LAMMPS
Dear suojiang_zhang1,
A VASP/LAMPS interface is currently under testing and we have plans to make it available in a future version of VASP. While I cannot promise that it will be in the next release, we will advertise once it is included in the package.
Kind regards,
Pedro
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andreas.singraber
- Global Moderator
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- Joined: Mon Apr 26, 2021 7:40 am
Re: can the trained ML_FF be used in the third part MD code? such as LAMMPS
Hello!
There is an update regarding the use of VASP machine-learned force fields in LAMMPS! It is now possible to preview this feature in VASP 6.5.0., instructions are provided here:
https://www.vasp.at/wiki/index.php/Runn ... _in_LAMMPS
Please note that currently still some restrictions apply. If you have any comments, questions, problems with the installation or bug reports please share them with us by starting a new topic in the forum. Thank you!
All the best,
Andreas Singraber