mzjb / xDeepH
Extended DeepH (xDeepH) method for magnetic materials.
☆37Updated last year
Alternatives and similar repositories for xDeepH:
Users that are interested in xDeepH are comparing it to the libraries listed below
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆28Updated 5 months ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆39Updated 3 weeks ago
- python workflow for GW-BSE calculation☆27Updated last year
- Tight-binding package written in Julia☆56Updated last year
- DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.☆75Updated 2 weeks ago
- ☆12Updated 7 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- A Wannier90 python interface for VASP and PySCF☆38Updated last year
- Python code for twisting the 2D materials.☆29Updated 2 years ago
- Ab initio tight binding simuation package☆24Updated last week
- Tutorials for Quantum Espresso☆19Updated 2 years ago
- ☆65Updated last week
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆28Updated 7 months ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆18Updated 2 months ago
- ☆28Updated 2 years ago
- Tutorials for the sisl-TBtrans-TranSiesta suite☆41Updated 5 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 3 years ago
- high dimensional neural network potential☆23Updated 2 years ago
- Massively parallel vibrational mode calculator.☆23Updated 8 months ago
- Tight-binding parameter fitting package (TBFIT) for Slater-Koster method☆29Updated 2 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆61Updated 5 months ago
- Exchange parameters of Heisenberg model calculation via Green's function approach☆34Updated last year
- A repository hosting materials used during Wannier-related tutorials and schools☆41Updated 10 months ago
- a python package for computing magnetic interaction parameters☆76Updated last week
- Tools for Phono(3)py power users.☆33Updated last year
- Python-based plane wave density functional theory code for educational purposes☆25Updated last month
- A framework to treat strongly correlated materials using beyond-DFT methods☆24Updated 4 years ago
- Interfacial Phonon code☆26Updated 2 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆42Updated last year