Quantum-Dynamics-Hub / libra-codeLinks
☆53Updated this week
Alternatives and similar repositories for libra-code
Users that are interested in libra-code are comparing it to the libraries listed below
Sorting:
- Tutorials showcasing various capabilities of Libra☆24Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Updated 2 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆114Updated this week
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆104Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated 2 weeks ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆24Updated last month
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆34Updated 4 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆97Updated last week
- A Wannier90 python interface for VASP and PySCF☆41Updated 3 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 2 months ago
- ☆45Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated last week
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 7 months ago
- Blender extensions for illustrations of phonons☆67Updated 6 years ago
- Band structure unfolding made easy!☆59Updated last month
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 11 months ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated 2 weeks ago
- Modeling and Crystallographic Utilities☆52Updated 2 years ago
- ☆23Updated last month
- ☆63Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆47Updated this week
- ☆33Updated 2 years ago
- ☆48Updated this week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72Updated 8 months ago
- ASE density-functional tight-binding calculator☆68Updated last year
- Open-source stochastic GW software☆13Updated 9 months ago