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☆96Updated 3 weeks ago
- ☆100Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆110Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆77Updated this week
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆32Updated 2 weeks ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆47Updated last week
- A tool for finding optimized SQS structures tool written in C++☆60Updated last week
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆93Updated this week
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- ☆13Updated 9 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated this week
- Extended DeepH (xDeepH) method for magnetic materials.☆40Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 4 months ago
- Band structure unfolding made easy!☆58Updated last week
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- A python library for calculating materials properties from the PES☆128Updated this week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Updated 2 years ago
- ☆62Updated last year
- Statistical Mechanics on Lattices☆90Updated last week
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆59Updated 2 weeks ago
- Compressive sensing lattice dynamics☆31Updated 10 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆65Updated last month
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 8 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆68Updated last year
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆20Updated 2 months ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆38Updated this week
- ☆109Updated last week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago