Xiaoxun-Gong / HPROLinks
HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
☆28Updated 11 months ago
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☆91Updated last month
- ☆99Updated 11 months ago
- Defect structure-searching employing chemically-guided bond distortions☆108Updated 2 weeks ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆91Updated last month
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 5 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆75Updated 2 weeks ago
- A Python library and command line interface for automated free energy calculations☆84Updated 3 weeks ago
- A python library for calculating materials properties from the PES☆125Updated last week
- scripts to load all data from ICSD, Materials Project, and OQMD☆67Updated 3 years ago
- Massively parallel vibrational mode calculator.☆23Updated last year
- ☆108Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated this week
- Python package to analyse the structural dynamics of perovskites☆45Updated 2 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆66Updated this week
- ab-initio nonadiabatic molecular dynamics program☆115Updated last year
- Tutorials related to GPUMD☆61Updated last month
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆42Updated this week
- ☆62Updated 11 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆139Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆220Updated this week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆67Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆127Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆182Updated 3 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆104Updated last month
- ☆12Updated 7 months ago
- Extended DeepH (xDeepH) method for magnetic materials.☆39Updated 2 years ago