Skip to content

Releases: deepmodeling/DeePTB

V1.0.0

20 Oct 06:35
5baf854
Compare
Choose a tag to compare

Feature

  • Slater-Koster parameterization with customizable radial dependence.
  • Orthogonal basis with the customizable number of basis and bond neighbors.
  • Incorporation of local environmental corrections by neural networks.
  • The gradient-based fitting algorithm based on autograd implementation.
  • Flexibility on bases and XC functionals used in preparing the training labels.
  • Ability to handle systems with SOC effects.
  • Finite temperature simulations through integration with MD.
  • Support NRL-TB parameterization with non-orthogonal basis @QG-phy #22

Test

Docs