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9 search results found

Deeph Pack ⭐ 161

Deep neural networks for density functional theory Hamiltonian.

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

Inelastica ⭐ 29

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

Pynta - an automated workflow for reaction path exploration on metallic surfaces

Dftquantumdot ⭐ 19

Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK

Density Functional Theory in real space, for atoms, LDA and LSDA

Extended DeepH (xDeepH) method for magnetic materials.

Aiida Fleur ⭐ 13

Package containing the AiiDA-FLEUR plugin(s) and some workflows for the FLEUR program (www.flapw.de) implementing DFT methods. This is a JuDFT effort see (www.judft.de).

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