kumagai-group / pydefectLinks
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
☆65Updated 2 months ago
Alternatives and similar repositories for pydefect
Users that are interested in pydefect are comparing it to the libraries listed below
Sorting:
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆83Updated 8 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆45Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 8 months ago
- ☆62Updated 3 years ago
- Band structure unfolding made easy!☆59Updated last month
- Implementation for computing nonradiative recombination rates in semiconductors☆49Updated 2 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Updated 2 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated last week
- Export Eigenvectors from Phonopy format to VESTA☆51Updated last year
- Site-Occupation Disorder☆49Updated 9 months ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆32Updated 3 weeks ago
- ☆45Updated 7 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆74Updated 2 months ago
- Tools for Phono(3)py power users.☆35Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆34Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆112Updated last week
- LAMMPS interface for phonon calculations using phonopy☆90Updated 2 months ago
- ☆75Updated 9 months ago
- ☆62Updated last year
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆51Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆97Updated last week
- A tool for finding optimized SQS structures tool written in C++☆61Updated last month
- Automatic search for the most stable magnetic state of a given structure☆25Updated 2 years ago
- A Python suite for manipulating VASP input and output☆49Updated 2 months ago
- ☆16Updated 5 months ago
- A code for generating irreducible site-occupancy configurations☆53Updated 2 years ago
- ☆29Updated last year