kumagai-group / pydefectLinks
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
☆59Updated 3 weeks ago
Alternatives and similar repositories for pydefect
Users that are interested in pydefect are comparing it to the libraries listed below
Sorting:
- Visualize vibrational modes from VASP calculations☆41Updated 5 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆80Updated last month
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated last month
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- Defect structure-searching employing chemically-guided bond distortions☆93Updated 2 weeks ago
- Export Eigenvectors from Phonopy format to VESTA☆43Updated 5 months ago
- Occupation matrix control modification VASP☆49Updated 5 years ago
- Band structure unfolding made easy!☆53Updated 2 weeks ago
- ☆53Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆48Updated 8 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆43Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- ☆49Updated 2 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 2 months ago
- ☆41Updated 6 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆83Updated this week
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Concentric Approximation - Non-adiabatic Coupling☆24Updated 4 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆61Updated 7 months ago
- Defect analysis modules for pymatgen☆49Updated 2 weeks ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- ☆44Updated 8 months ago
- Phonon anharmonicity analysis from molecular dynamics☆128Updated 7 months ago