DeePTB
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deepmodeling
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
This is realized by modifying the PyG' data class.
try to merge poisson-dev to main
### Background now run command is not compatible with dftb model. ### Describe the solution you'd like add a saver in dftb class. ### Additional Context _No response_
### Describe Current Status and Possible Solution allowing this procedure when using ase atoms class or vasp structure file to run. ### Additional Context _No response_
### Background In case we add multiple DFT output dependence. A unified test of data parsing and dataset building is essential. The test can be divided into two steps: 1....
### Background Maybe Vasp or Openmx? ### Describe the solution you'd like Just implement one other data parsing function. ### Additional Context _No response_
### Background The user often uses the latter api to perform calculations on jupyter notebook, however, it does not have some vital properties as the one gets from AtomicData built...
### Background Should support both scf and nscf output. Currently, it only reads the running_scf.log file. It needs to be fixed. ### Describe the solution you'd like Support parsing the...
### Background By "device-and-system-independent forms", I mean a full model (not just its trained parameters) stored in a format that can be imported and used by programming languages other than...
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DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.