bzkarimi / VASP
Practical guide on how to use VASP
☆17Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for VASP
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆30Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆14Updated 5 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆21Updated 6 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- Tools for Phono(3)py power users.☆29Updated last year
- Automatic search for the most stable magnetic state of a given structure☆19Updated last year
- Interfacial Phonon code☆25Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆29Updated 6 months ago
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆47Updated 2 weeks ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆26Updated 3 years ago
- ☆24Updated last month
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 10 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆48Updated 7 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆12Updated 9 months ago
- ☆21Updated 2 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆23Updated 2 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆17Updated 3 weeks ago
- The Temperature Dependent Effective Potentials (TDEP) code☆61Updated this week
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆28Updated last week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 7 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆11Updated last year
- Band structure unfolding made easy!☆42Updated this week
- ☆62Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆20Updated last year