deepmodeling/DeePTB

Issues

• Add TensorBoard Support

  #207 opened 4 months ago by QG-phy
  0

• Allow run model without providing AtomicData_options

  #155 opened 5 months ago by floatingCatty
  0

• dftb model and save to ckpt. then it can be loaded to run.

  #168 opened 5 months ago by QG-phy
  0

• support pybinding

  #185 opened 7 months ago by QG-phy
  0

• add remove norb in common options.

  #180 opened 7 months ago by QG-phy
  0

• Add support for data batchlization of structures with different shapes of kpoints and eigenvalues.

  #170 opened 8 months ago by floatingCatty
  0

• Optimizing module import

  #153 opened 8 months ago by floatingCatty
  1

• fix error when using e3 module to plot band structure

  #147 opened 8 months ago by floatingCatty
  1

• a unified Data test

  #151 opened 8 months ago by floatingCatty
  0

• Support data parsing from popular DFT softwares.

  #150 opened 8 months ago by floatingCatty
  0

• Optimizing data difference between dataset building and AtomicData.from_points/from_ase/...

  #149 opened 8 months ago by floatingCatty
  0

• Optimizing eigenvalue parsing in ABACUS calculation

  #148 opened 8 months ago by floatingCatty
  0

• Export the full trained PyTorch model to device-and-system-independent forms

  #143 opened 8 months ago by AlexanderZ11234
  0

• KeyError When Accessing '1d' in Dictionary During Checkpoint Loading for NNSK Training

  #138 opened 9 months ago by T-S-Liang
  1

• Support DFTB+ skf file as SKTB init parameters

  #29 opened 9 months ago by QG-phy
  0

• Add support for SOC in the SKTB formula.

  #110 opened 9 months ago by QG-phy
  0

• Change the rotation of SK transform into rotation of e3 group

  #40 opened a year ago by floatingCatty
  0

• refactor dptb test command

  #27 opened a year ago by QG-phy
  0

• Add E3NN represent Hamiltonian

  #62 opened a year ago by QG-phy
  0

• Refactoring the data module

  #11 opened a year ago by floatingCatty
  0

• Add get HR example.

  #55 opened a year ago by QG-phy
  0

• add TBtrans interface instruction to docs and example

  #51 opened a year ago by AsymmetryChou
  0

• Bug in validation

  #53 opened a year ago by QG-phy
  0

• CUDA bug

  #48 opened a year ago by marcelclaro
  1

• test will add new file to tracked files in repository

  #45 opened a year ago by QG-phy
  0

• Add support for fermi level alignment.

  #43 opened a year ago by floatingCatty
  0

• Use Wannier TB for initial training SK TB parameters.

  #16 opened a year ago by QG-phy
  0

• Adding Non-equilibrium Green's Function module into postprocessing of DeePTB

  #31 opened a year ago by floatingCatty
  2

• Add support for NRL TB formula.

  #17 opened a year ago by QG-phy
  0

• remove the useless folder and files

  #38 opened a year ago by QG-phy
  0

• [docs] update deeptb docs

  #33 opened a year ago by QG-phy
  0

• example: add example for manually set model

  #35 opened a year ago by QG-phy
  0

• Corresponding to onsitefunction, is it better to change skfunction to hoppingfunction?

  #30 opened a year ago by QG-phy
  0

• Training on GPU?

  #26 opened a year ago by alikhamze
  6

• How to output hamiltonian matrix (and overlap matrix if basis sets are non-orthongonal)?

  #6 opened a year ago by jerene
  1