raman-sc / VASP
Python program to evaluate off-resonance Raman activity using VASP code as the backend.
☆172Updated 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☆124Updated 5 months ago
- band plot using python matplotlib☆161Updated 6 months ago
- ab-initio nonadiabatic molecular dynamics program☆104Updated 11 months ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆157Updated this week
- Fix lattice component(s) during relaxation in VASP☆116Updated 3 years ago
- Useful scripts for VASP☆187Updated 3 years ago
- Solvation model for the plane wave DFT code VASP.☆149Updated 9 months ago
- LAMMPS interface for phonon calculations using phonopy☆86Updated 8 months ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆232Updated last week
- New ASE compliant Python interface to VASP☆128Updated 2 years ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆115Updated 2 years ago
- ☆117Updated 6 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 5 years ago
- VASPKIT_manual markdown source!☆78Updated 5 years ago
- Heavyweight plotting tools for ab initio calculations☆220Updated last month
- An updated version of the VASP2WANNIER90v2 interface☆92Updated last year
- Electronic transport properties from first-principles calculations☆144Updated this week
- Derivative structure enumeration library☆71Updated 5 months ago
- Effective Mass Calculator for Semiconductors☆106Updated 4 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆79Updated last year
- A grain boundary generation code☆66Updated last year
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated last year
- Ab initio simulator for thermal transport and lattice anharmonicity☆167Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆182Updated 2 weeks ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated this week
- A lite tool for monitoring convergence in VASP relaxation☆16Updated 10 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- Export Eigenvectors from Phonopy format to VESTA☆43Updated 4 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆133Updated last month
- Visualise lattice vibrations☆93Updated 2 months ago