Xiaoxun-Gong / HPROLinks
HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
☆28Updated 10 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☆87Updated this week
- ☆93Updated 10 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆73Updated last week
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆85Updated last week
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- Defect structure-searching employing chemically-guided bond distortions☆106Updated 3 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- Massively parallel vibrational mode calculator.☆23Updated last year
- ☆62Updated 9 months ago
- ☆90Updated 2 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆11Updated 6 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- Statistical Mechanics on Lattices☆86Updated last week
- A python library for calculating materials properties from the PES☆119Updated this week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 3 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆103Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆123Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆48Updated 3 months ago
- ☆108Updated 2 years ago
- Extended DeepH (xDeepH) method for magnetic materials.☆38Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆65Updated 2 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆42Updated 2 months ago
- Band structure unfolding made easy!☆55Updated 2 weeks ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆21Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆58Updated 10 months ago