mzjb / DeepH-pack Star 195 Code Issues Pull requests Discussions Deep neural networks for density functional theory Hamiltonian. dft julia physics pytorch density-functional-theory hamiltonian first-principles-calculations ab-initio-simulations equivariant-network deeph Updated May 22, 2024 Python
mzjb / xDeepH Star 30 Code Issues Pull requests Extended DeepH (xDeepH) method for magnetic materials. dft physics pytorch density-functional-theory hamiltonian first-principles-calculations ab-initio-simulations equivariant-network deeph Updated Jun 14, 2023 Python
PhysAIzhijiang / DFTkit-learn Star 2 Code Issues Pull requests DFT软件编译使用手册. This project aims to learn DFT packages from the start, like FHI-aims, ABACUS, and so on. abacus fhi-aims deeph Updated Mar 27, 2023 Shell