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AI2Pot v1.2.1

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@lhycms lhycms released this 30 Sep 22:26
· 21 commits to main since this release
v1.2.1
0cf6c27

Main updates:

  1. Added atom-count normalization for energy and virial losses for training.

  2. Refactored the linearMtpToEsitesOp operator.

  3. Added linearMtpToEsitesJacobianOp for computing the Jacobian of Linear MTP site energies with respect to model parameters.

Assets 6
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