vasp-dev / py4vaspLinks
Python interface for VASP
☆87Updated this week
Alternatives and similar repositories for py4vasp
Users that are interested in py4vasp are comparing it to the libraries listed below
Sorting:
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆66Updated last year
- A plugin to AiiDA for running simulations with VASP☆56Updated this week
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- ☆57Updated 3 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 5 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆90Updated last month
- Band structure unfolding made easy!☆57Updated last week
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Occupation matrix control modification VASP☆50Updated 6 years ago
- Band unfolding for phonons☆57Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- Python tools to handle CP2K output files☆42Updated this week
- A module for ASE for elastic constants calculation.☆47Updated 8 months ago
- A grain boundary generation code☆76Updated 2 years ago
- ab-initio nonadiabatic molecular dynamics program☆115Updated last year
- Effective Mass Calculator for Semiconductors☆110Updated 5 years ago
- Blender extensions for illustrations of phonons☆66Updated 6 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆67Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆108Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆112Updated this week
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆63Updated 2 months ago
- quick analysis of vasp calculation☆38Updated last year
- A for finding optimized SQS structures tool written in C++☆51Updated 3 weeks ago