deepmodeling/DeePTB
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
This project helps materials scientists and physicists accelerate their electronic structure simulations. By using deep learning, you can input initial atomic structures and receive predictions for electronic properties and behavior, even for large systems or at varying temperatures. It enables comprehensive insights into how materials behave at an atomic and electronic level.
102 stars.
Use this if you need to perform accurate electronic structure simulations for a wide range of materials and phenomena, especially for large systems or dynamic conditions, without the high computational cost of traditional methods.
Not ideal if you prefer only traditional ab initio methods or if you are not comfortable using Python packages and command-line installations.
Stars
102
Forks
29
Language
Python
License
LGPL-3.0
Category
Last pushed
Mar 11, 2026
Commits (30d)
0
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