romerogroup / pyprocar
A Python library for electronic structure pre/post-processing
☆177Updated 3 weeks ago
Alternatives and similar repositories for pyprocar:
Users that are interested in pyprocar are comparing it to the libraries listed below
- Electronic transport properties from first-principles calculations☆137Updated last week
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆151Updated 11 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆127Updated last month
- Ab initio simulator for thermal transport and lattice anharmonicity☆159Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆159Updated this week
- band plot using python matplotlib☆158Updated 3 months ago
- A simulation package of phonon-phonon interaction related properties☆131Updated this week
- Heavyweight plotting tools for ab initio calculations☆212Updated last week
- Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.☆124Updated 3 weeks ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆221Updated 4 months ago
- The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.☆87Updated 2 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆118Updated 3 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆168Updated 8 years ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆109Updated 2 years ago
- New ASE compliant Python interface to VASP☆126Updated 2 years ago
- Visualise lattice vibrations☆91Updated last week
- Open-source library for analyzing the results produced by ABINIT☆118Updated this week
- Fermi surface generation, analysis and visualisation.☆92Updated 2 weeks ago
- a python package for computing magnetic interaction parameters☆74Updated last week
- Python package to analyse electron density & electrostatic potential grids☆85Updated last year
- Advanced tool for Wannier interpolation and integration of k-space integrals☆96Updated last week
- ab-initio nonadiabatic molecular dynamics program☆101Updated 8 months ago
- Python interface for VASP☆80Updated this week
- atomate2 is a library of computational materials science workflows☆187Updated this week
- Effective Mass Calculator for Semiconductors☆104Updated 4 years ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆99Updated 3 years ago
- The official AiiDA plugin for Quantum ESPRESSO☆58Updated last week
- Official repository of the Wannier90 code☆248Updated 3 weeks ago
- ☆202Updated 4 years ago