abinit / abipyLinks
Open-source library for analyzing the results produced by ABINIT
☆124Updated last week
Alternatives and similar repositories for abipy
Users that are interested in abipy are comparing it to the libraries listed below
Sorting:
- JDFTx: software for joint density functional theory☆92Updated 2 months ago
- A simulation package of phonon-phonon interaction related properties☆142Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆173Updated this week
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆138Updated 4 months ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆167Updated this week
- A Python library for electronic structure pre/post-processing☆184Updated this week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 2 months ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆75Updated last year
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Fermi surface generation, analysis and visualisation.☆95Updated last week
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated last week
- ASE density-functional tight-binding calculator☆67Updated 6 months ago
- Electronic transport properties from first-principles calculations☆153Updated last week
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆113Updated last year
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆210Updated last week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆80Updated 2 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆102Updated last year
- Analysis of quantum chemical interactions in molecules and solids.☆109Updated this week
- Python framework for generating and validating pseudo potentials☆44Updated last year
- Python interface for VASP☆85Updated this week
- New ASE compliant Python interface to VASP☆132Updated 3 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆54Updated this week
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆53Updated this week
- Atomistic Manipulation Toolkit☆90Updated last week
- Command-line utilities and Python libraries designed to make life with VASP easier☆55Updated 5 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆87Updated 2 months ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆100Updated 4 years ago
- Effective Mass Calculator for Semiconductors☆109Updated 4 years ago
- A library of ultrasoft and PAW pseudopotentials☆82Updated 2 years ago