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deepmodeling / DeePTB

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
GNU Lesser General Public License v3.0
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fix(se2): update the smooth function in getting env descriptor #136

Closed QG-phy closed 6 months ago

QG-phy commented 6 months ago
  1. the smooth function is not well designed. now fix it.
  2. add unit test for the smooth function and the embedding se2.