Support relative force model deviation by normalizing the RMS force magnitude #496
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added 2 commits
August 11, 2021 22:39
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This should only work for LAMMPS. Is it possible to merge some codes to dpdata? |
njzjz
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Aug 11, 2021
The key difficulty is to construct a LabeledSystem from lammps dump file, because no energy and virial information is recorded. |
Cloudac7
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Dec 1, 2021
…agnitude (deepmodeling#496) * support relative force model deviation normalized by avg f of MD trajectories * update readme Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
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