Releases: deepmodeling/DeePTB
Releases · deepmodeling/DeePTB
V1.0.0
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
- Add GitHub workflow for unit test @floatingCatty
- Add unit test for NRL-TB formula support @QG-phy
Docs
- Add online documents @floatingCatty @QG-phy