SMTG-Bham / ShakeNBreakLinks
Defect structure-searching employing chemically-guided bond distortions
☆108Updated this week
Alternatives and similar repositories for ShakeNBreak
Users that are interested in ShakeNBreak are comparing it to the libraries listed below
Sorting:
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- ☆57Updated 3 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆63Updated 2 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 5 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆90Updated last month
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 5 months ago
- Band structure unfolding made easy!☆57Updated last week
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- ☆44Updated 7 years ago
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- Phonon anharmonicity analysis from molecular dynamics☆133Updated 3 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- Defect analysis modules for pymatgen☆56Updated this week
- Visualize vibrational modes from VASP calculations☆43Updated 9 months ago
- ☆98Updated 11 months ago
- ☆53Updated last year
- ☆29Updated 3 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated 2 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆218Updated this week
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆74Updated last year
- Site-Occupation Disorder☆45Updated 6 months ago
- Statistical Mechanics on Lattices☆89Updated last week
- ☆67Updated 6 months ago
- Tutorials related to GPUMD☆55Updated 3 weeks ago
- A python library for calculating materials properties from the PES☆124Updated this week
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆66Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Updated last year
- ☆69Updated 2 years ago