SMTG-Bham / ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
☆88Updated last month
Alternatives and similar repositories for ShakeNBreak:
Users that are interested in ShakeNBreak are comparing it to the libraries listed below
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆163Updated this week
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆56Updated 2 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆121Updated 4 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 3 weeks ago
- Visualize vibrational modes from VASP calculations☆39Updated last month
- ☆48Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 6 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆85Updated this week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- A Python library and command line interface for automated free energy calculations☆76Updated 3 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆73Updated this week
- ☆47Updated 11 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆60Updated last year
- ☆66Updated last year
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆23Updated 5 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆46Updated last month
- Allen-Feldman thermal conductivity compatible to GULP implementation☆18Updated last month
- Band structure unfolding made easy!☆45Updated this week
- Defect analysis modules for pymatgen☆47Updated this week
- ☆41Updated 6 years ago
- ☆25Updated 2 years ago
- ☆77Updated 3 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆53Updated 11 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆107Updated this week
- Site-Occupation Disorder☆42Updated 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
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated 11 months ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated 10 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 2 weeks ago