munrojm / DiSPyLinks
Utility for applying the distortion symmetry method.
☆28Updated last year
Alternatives and similar repositories for DiSPy
Users that are interested in DiSPy are comparing it to the libraries listed below
Sorting:
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 months ago
- Band structure unfolding made easy!☆56Updated last month
- ☆22Updated 2 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- TDEP Tutorials☆32Updated 4 months ago
- Tools for Phono(3)py power users.☆34Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- Interfacial Phonon code☆28Updated 3 years ago
- Compressive sensing lattice dynamics☆31Updated 7 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆42Updated 11 months ago
- A for finding optimized SQS structures tool written in C++☆50Updated this week
- ☆27Updated 9 months ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆20Updated 9 months ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- quick analysis of vasp calculation☆38Updated last year
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Updated 7 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated last week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last week
- ☆12Updated 2 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated 2 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago