deepmodeling / DeePTBLinks
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
☆85Updated last week
Alternatives and similar repositories for DeePTB
Users that are interested in DeePTB are comparing it to the libraries listed below
Sorting:
- ☆108Updated 2 years ago
- Extended DeepH (xDeepH) method for magnetic materials.☆38Updated 2 years ago
- ☆62Updated 9 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated 2 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- ☆93Updated 9 months ago
- Statistical Mechanics on Lattices☆84Updated this week
- python workflow toolkit☆43Updated last week
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆65Updated last month
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆26Updated 9 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 6 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- ☆94Updated 3 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆66Updated last month
- ☆51Updated last week
- high dimensional neural network potential☆22Updated 2 years ago
- Python-based plane wave density functional theory code for educational purposes☆31Updated 6 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆62Updated 5 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆30Updated 10 months ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- Ab initio tight binding simuation package☆30Updated 2 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last week
- ☆10Updated 5 months ago
- ☆31Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- A python library for calculating materials properties from the PES☆117Updated this week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- Defect structure-searching employing chemically-guided bond distortions☆105Updated 3 weeks ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago