Xiaoxun-Gong / HPROLinks
HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
☆28Updated last year
Alternatives and similar repositories for HPRO
Users that are interested in HPRO are comparing it to the libraries listed below
Sorting:
- The Temperature Dependent Effective Potentials (TDEP) code☆93Updated this week
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆91Updated this week
- ☆100Updated last year
- Python package to analyse the structural dynamics of perovskites☆47Updated 3 months ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 6 months ago
- LAMMPS interface for phonon calculations using phonopy☆90Updated 3 weeks ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆46Updated last week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆76Updated last week
- ☆12Updated 8 months ago
- Defect structure-searching employing chemically-guided bond distortions☆109Updated last week
- Massively parallel vibrational mode calculator.☆23Updated last year
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- ☆109Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆85Updated 3 weeks ago
- Extended DeepH (xDeepH) method for magnetic materials.☆40Updated 2 years ago
- Compressive sensing lattice dynamics☆31Updated 9 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 2 months ago
- ☆62Updated 11 months ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆38Updated this week
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆59Updated 2 weeks ago
- Band structure unfolding made easy!☆58Updated last month
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆67Updated last month
- Tutorials related to GPUMD☆65Updated 2 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆63Updated this week
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆66Updated 3 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆27Updated 2 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆20Updated 7 months ago
- ☆71Updated 7 months ago