QuantumLab-ZY / HamEPC
A machine learning workflow for calculating the electron-phonon coupling (EPC)
☆15Updated last month
Related projects ⓘ
Alternatives and complementary repositories for HamEPC
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆63Updated last week
- Concentric Approximation - Non-adiabatic Coupling☆20Updated last year
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆37Updated last week
- The Temperature Dependent Effective Potentials (TDEP) code☆65Updated this week
- Export Eigenvectors from Phonopy format to VESTA☆35Updated last month
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆71Updated last year
- ab-initio nonadiabatic molecular dynamics program☆98Updated 6 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆47Updated 3 weeks ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆25Updated last year
- ☆37Updated 9 months ago
- ☆46Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆29Updated 7 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆17Updated last month
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆106Updated 2 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆51Updated 2 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆62Updated 7 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆55Updated 2 weeks ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆30Updated 2 years ago
- Defect structure-searching employing chemically-guided bond distortions☆82Updated 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
- ASE interface for fully constant potential with VASP☆27Updated last month
- ☆78Updated last year
- Fix lattice component(s) during relaxation in VASP☆105Updated 2 years ago
- Occupation matrix control modification VASP☆42Updated 5 years ago
- KPROJ: A Band Unfolding Program☆35Updated 4 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆48Updated 7 months ago
- quick analysis of vasp calculation☆35Updated 5 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year