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NNP | feature improvement #1783

Merged
merged 6 commits into from
Dec 8, 2021
Merged

NNP | feature improvement #1783

merged 6 commits into from
Dec 8, 2021

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cschran
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@cschran cschran commented Dec 8, 2021 •
edited

This PR adds

  • Sigma scaling of the symmetry functions as available in n2p2
  • Support of the analytical stress tensor
  • Adjustments of control over the biasing of the committee disagreement

@dev-zero dev-zero merged commit 9f7a817 into cp2k:master Dec 8, 2021
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@cschran @dev-zero