raman-sc / VASP
Python program to evaluate off-resonance Raman activity using VASP code as the backend.
☆171Updated 8 years ago
Alternatives and similar repositories for VASP:
Users that are interested in VASP are comparing it to the libraries listed below
- Phonon anharmonicity analysis from molecular dynamics☆122Updated 4 months ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆224Updated 5 months ago
- Fix lattice component(s) during relaxation in VASP☆116Updated 3 years ago
- ab-initio nonadiabatic molecular dynamics program☆102Updated 10 months ago
- ☆117Updated 6 years ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆153Updated last week
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆114Updated 2 years ago
- Solvation model for the plane wave DFT code VASP.☆148Updated 8 months ago
- Useful scripts for VASP☆185Updated 3 years ago
- New ASE compliant Python interface to VASP☆127Updated 2 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆168Updated 2 weeks ago
- VASPKIT_manual markdown source!☆78Updated 5 years ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 6 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆164Updated last week
- band plot using python matplotlib☆159Updated 4 months ago
- Effective Mass Calculator for Semiconductors☆106Updated 4 years ago
- A user friendly tools using Monte Carlo simulations for estimation of Curie temperature☆72Updated 2 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated 11 months ago
- An updated version of the VASP2WANNIER90v2 interface☆91Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.☆127Updated last month
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆78Updated 5 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆56Updated last month
- ☆205Updated 4 years ago
- Heavyweight plotting tools for ab initio calculations☆218Updated last week
- Anharmonic Lattice Dynamics☆129Updated this week
- p4vasp, the VASP Visualization Tool☆140Updated 2 years ago
- A grain boundary generation code☆64Updated last year
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year