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…☆28Updated last month
- ☆23Updated last year
- A command line tool written in Python/C++ for finding optimized SQS structures☆49Updated 2 weeks ago
- Interfacial Phonon code☆27Updated 2 years ago
- Band structure unfolding made easy!☆53Updated 3 weeks ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆43Updated last year
- quick analysis of vasp calculation☆36Updated last year
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 9 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- python workflow for GW-BSE calculation☆28Updated 2 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated 11 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 2 months ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- ☆12Updated 2 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- Automatic search for the most stable magnetic state of a given structure☆24Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Site-Occupation Disorder☆41Updated 3 months ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆18Updated 6 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated last week