dftbplus / skprogsLinks
Basic programs for generating Slater-Koster files for the DFTB-method
☆26Updated 8 months ago
Alternatives and similar repositories for skprogs
Users that are interested in skprogs are comparing it to the libraries listed below
Sorting:
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Compressive sensing lattice dynamics☆31Updated 7 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- A for finding optimized SQS structures tool written in C++☆50Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 7 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆32Updated 10 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆44Updated last month
- Tutorials showcasing various capabilities of Libra☆23Updated last month
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 3 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- ☆36Updated 5 years ago
- Site-Occupation Disorder☆44Updated 6 months ago
- ☆27Updated 9 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 7 months ago
- python workflow for GW-BSE calculation☆30Updated 2 years ago
- ☆69Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆43Updated 8 months ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 4 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- ☆52Updated last month