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:
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆22Updated 2 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
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆43Updated last year
- ☆21Updated 10 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 7 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆32Updated 11 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last month
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Compressive sensing lattice dynamics☆31Updated 8 months ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆34Updated 2 weeks ago
- ☆69Updated 2 years ago
- A for finding optimized SQS structures tool written in C++☆51Updated 3 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Site-Occupation Disorder☆45Updated 6 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 2 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆90Updated last month
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- ☆36Updated 6 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- Band structure unfolding made easy!☆57Updated last week
- Visualize vibrational modes from VASP calculations☆43Updated 9 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 2 months ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- TDEP Tutorials☆32Updated 4 months ago