deepmodeling / deepmodeling/deepmd-kit
Can the training set only contain the total virial
Open
enhancement
- Dominant language
- Python
- Stars
- 2k
- Forks
- 649
- Avg merge
- 6d 18h
- Merged PRs (30d)
- 15
Description
### Summary
Is it possible to train only the total virial instead of components of the virial tensor?
### Detailed Description
When I use vasp to perform molecular dynamics simulation, I use OUTCAR as the training set for DP. Because I set ISIF=1 in INCAR, according to the vasp wiki, only the total pressure (total virial) is correct in OUTCAR. So I only want to use the total virial as the fitting target.
### Further Information, Files, and Links
https://www.vasp.at/wiki/index.php/ISIF
Contributor guide
Assessment
This issue has not been assessed yet.