deepmodeling / DeepH-packLinks
Deep neural networks for density functional theory Hamiltonian.
☆12Updated last year
Alternatives and similar repositories for DeepH-pack
Users that are interested in DeepH-pack are comparing it to the libraries listed below
Sorting:
- ☆99Updated 2 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆82Updated this week
- Extended DeepH (xDeepH) method for magnetic materials.☆37Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 10 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆85Updated 2 weeks ago
- ab-initio nonadiabatic molecular dynamics program☆107Updated last year
- Ab initio simulator for thermal transport and lattice anharmonicity☆172Updated 2 weeks ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆29Updated 8 months ago
- Ab initio tight binding simuation package☆28Updated 2 weeks ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆32Updated 2 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 6 years ago
- a python package for computing magnetic interaction parameters☆80Updated last week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆101Updated 11 months ago
- ☆52Updated this week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated this week
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆64Updated 7 months ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated this week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆42Updated last week
- a package for developing machine learning-based chemically accurate energy and density functional models☆111Updated 2 months ago
- Massively parallel vibrational mode calculator.☆23Updated 11 months ago
- ☆59Updated 7 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆63Updated last year
- band plot using python matplotlib☆165Updated 8 months ago
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆24Updated 7 months ago
- Occupation matrix control modification VASP☆49Updated 5 years ago