vasp-dev / py4vaspLinks
Python interface for VASP
☆83Updated this week
Alternatives and similar repositories for py4vasp
Users that are interested in py4vasp are comparing it to the libraries listed below
Sorting:
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆80Updated 2 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Band unfolding for phonons☆54Updated 7 months ago
- Phonon anharmonicity analysis from molecular dynamics☆126Updated 6 months ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆62Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- A plugin to AiiDA for running simulations with VASP☆53Updated this week
- Electronic transport properties from first-principles calculations☆147Updated 3 weeks ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 2 years ago
- A grain boundary generation code☆67Updated last year
- Band structure unfolding made easy!☆53Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆80Updated last week
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 9 months ago
- Defect analysis modules for pymatgen☆49Updated this week
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 6 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 3 weeks ago
- A Python library and command line interface for automated free energy calculations☆79Updated 2 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆93Updated 3 weeks ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated last week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆61Updated 6 months ago
- Fermi surface generation, analysis and visualisation.☆95Updated 2 months ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated this week
- Implementation for computing nonradiative recombination rates in semiconductors☆48Updated 7 months ago
- ☆67Updated 2 years ago
- Python tools to handle CP2K output files☆39Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆88Updated last week
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆58Updated this week
- Effective Mass Calculator for Semiconductors☆106Updated 4 years ago