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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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feat(curve_fitting.py): develop a curve fitting function that converts the dftb model to nnsk #146

Closed floatingCatty closed 6 months ago

floatingCatty commented 6 months ago
  1. develop a curve fitting function that converts the dftb model to nnsk
  2. add 4 hopping functions, includes poly3exp, poly1pow, poly2pow, poly3pow
  3. change the decaying function in poly1pow, poly2pow, poly3pow to cosine decay