deepmodeling / DeePTBLinks
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
☆91Updated this week
Alternatives and similar repositories for DeePTB
Users that are interested in DeePTB are comparing it to the libraries listed below
Sorting:
- ☆109Updated 2 years ago
- Extended DeepH (xDeepH) method for magnetic materials.☆39Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- ☆62Updated 11 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆67Updated 3 months ago
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆28Updated 11 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆93Updated last week
- Statistical Mechanics on Lattices☆90Updated this week
- Ab initio tight binding simuation package☆33Updated 4 months ago
- high dimensional neural network potential☆22Updated 2 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- ☆99Updated 11 months ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 8 months ago
- ☆52Updated last week
- python workflow toolkit☆44Updated 2 weeks ago
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆67Updated last month
- ☆33Updated last year
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 5 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 5 months ago
- ☆103Updated 5 months ago
- A Wannier90 python interface for VASP and PySCF☆40Updated 3 weeks ago
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated 2 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆32Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated this week
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆66Updated 2 weeks ago