Xiaoxun-Gong / HPRO
HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
☆14Updated this week
Related projects ⓘ
Alternatives and complementary repositories for HPRO
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆16Updated 2 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆66Updated this week
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆37Updated last week
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆63Updated last week
- Massively parallel vibrational mode calculator.☆22Updated 3 months ago
- Site-Occupation Disorder☆37Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year
- ☆78Updated last year
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆72Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆83Updated 2 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆84Updated 2 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- ab-initio nonadiabatic molecular dynamics program☆98Updated 6 months ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆39Updated last year
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆142Updated this week
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- A Python library and command line interface for automated free energy calculations☆71Updated 3 weeks ago
- Implementation for computing nonradiative recombination rates in semiconductors☆41Updated last month
- ☆37Updated 9 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆17Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆80Updated this week
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆49Updated 2 weeks ago
- ☆55Updated 6 months ago
- Phonon anharmonicity analysis from molecular dynamics☆114Updated 2 weeks ago
- Band structure unfolding made easy!☆44Updated last week
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆23Updated 2 weeks ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆48Updated 3 weeks ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆55Updated this week
- ☆48Updated last month