jkitchin / vaspLinks
New ASE compliant Python interface to VASP
☆135Updated 3 years ago
Alternatives and similar repositories for vasp
Users that are interested in vasp are comparing it to the libraries listed below
Sorting:
- Phonon anharmonicity analysis from molecular dynamics☆134Updated 2 months ago
- Solvation model for the plane wave DFT code VASP.☆167Updated 2 months ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆175Updated last month
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆180Updated 9 years ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆255Updated 7 months ago
- Fix lattice component(s) during relaxation in VASP☆128Updated last week
- Heavyweight plotting tools for ab initio calculations☆235Updated 7 months ago
- Effective Mass Calculator for Semiconductors☆110Updated 5 years ago
- Electronic transport properties from first-principles calculations☆157Updated last week
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Updated last year
- A grain boundary generation code☆79Updated 2 years ago
- ab-initio nonadiabatic molecular dynamics program☆116Updated last year
- band plot using python matplotlib☆177Updated last year
- ☆60Updated 3 years ago
- ☆127Updated 6 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated last week
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆223Updated this week
- Python Cp2k interface☆99Updated 3 years ago
- A Python library for electronic structure pre/post-processing☆195Updated 2 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 6 months ago
- Useful scripts for VASP☆194Updated 3 years ago
- Python interface for VASP☆88Updated this week
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆182Updated 2 weeks ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- A collection of scripts to interpret/organize VASP output files☆24Updated 9 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago