phonopy / phono3py
A simulation package of phonon-phonon interaction related properties
☆129Updated this week
Alternatives and similar repositories for phono3py:
Users that are interested in phono3py are comparing it to the libraries listed below
- Electronic transport properties from first-principles calculations☆137Updated last week
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆122Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆117Updated 2 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆98Updated 5 months ago
- A Python library for electronic structure pre/post-processing☆174Updated this week
- The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.☆87Updated 3 weeks ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆76Updated last year
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆151Updated 10 months ago
- a python package for computing magnetic interaction parameters☆72Updated last week
- Open-source library for analyzing the results produced by ABINIT☆118Updated this week
- Advanced tool for Wannier interpolation and integration of k-space integrals☆95Updated last week
- BandUP: Band Unfolding code for Plane-wave based calculations☆99Updated 3 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆65Updated 5 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆155Updated this week
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆73Updated 11 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆153Updated 2 months ago
- The official AiiDA plugin for Quantum ESPRESSO☆57Updated this week
- Python package to analyse electron density & electrostatic potential grids☆85Updated last year
- Fermi surface generation, analysis and visualisation.☆91Updated 2 weeks ago
- JDFTx: software for joint density functional theory☆85Updated last month
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆59Updated last month
- atomate2 is a library of computational materials science workflows☆173Updated this week
- Python Cp2k interface☆91Updated 2 years ago
- Blender extensions for illustrations of phonons☆62Updated 5 years ago
- A plugin to AiiDA for running simulations with VASP☆49Updated this week
- Python interface for VASP☆80Updated last week
- A grain boundary generation code☆60Updated last year
- A library of ultrasoft and PAW pseudopotentials☆74Updated 2 years ago
- Effective Mass Calculator for Semiconductors☆104Updated 4 years ago
- Visualise lattice vibrations☆90Updated last year