dftbplus / skprogsLinks
Basic programs for generating Slater-Koster files for the DFTB-method
☆27Updated 10 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
- Visualize vibrational modes from VASP calculations☆44Updated 10 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- ☆36Updated 6 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- DFTB parameter optimization tools☆12Updated 2 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- Compressive sensing lattice dynamics☆31Updated 9 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- Site-Occupation Disorder☆47Updated 8 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆94Updated last week
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- Band structure unfolding made easy!☆58Updated last month
- ☆53Updated this week
- Band unfolding for phonons☆58Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆33Updated last year
- TDEP Tutorials☆34Updated 6 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- A tool for finding optimized SQS structures tool written in C++☆60Updated last week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆36Updated this week
- Interfacial Phonon code☆28Updated 3 years ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- ☆22Updated 2 years ago
- Occupation matrix control modification VASP☆52Updated 6 years ago
- ☆21Updated 11 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 3 months ago