Xiaoxun-Gong / HPRO
HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
☆22Updated 5 months ago
Alternatives and similar repositories for HPRO:
Users that are interested in HPRO are comparing it to the libraries listed below
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 7 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆79Updated last week
- ☆83Updated 5 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last month
- DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.☆75Updated last week
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆92Updated last week
- ☆58Updated 4 months ago
- LAMMPS interface for phonon calculations using phonopy☆86Updated 8 months ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 weeks ago
- ☆93Updated 2 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆42Updated last year
- ☆47Updated 2 weeks ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆52Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆79Updated last year
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated last month
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆28Updated 5 months ago
- Band structure unfolding made easy!☆53Updated 2 weeks ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 4 months ago
- ☆73Updated this week
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ab-initio nonadiabatic molecular dynamics program☆104Updated 11 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last month
- MACE foundation models (MP, OMAT, Matpes)☆100Updated last month
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- Extended DeepH (xDeepH) method for magnetic materials.☆37Updated last year
- high dimensional neural network potential☆23Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated this week