dgehringer / sqsgenerator
A command line tool written in Python/C++ for finding optimized SQS structures
☆45Updated this week
Alternatives and similar repositories for sqsgenerator:
Users that are interested in sqsgenerator are comparing it to the libraries listed below
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 2 weeks ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 2 months ago
- Band structure unfolding made easy!☆45Updated this week
- Materials Interface: methods in computational materials science☆26Updated 7 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆32Updated 3 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆17Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago
- ☆20Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 4 years ago
- Defect analysis modules for pymatgen☆47Updated this week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 7 months ago
- quick analysis of vasp calculation☆35Updated 9 months ago
- ☆25Updated 2 months ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated 2 weeks ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆59Updated 3 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- A module for ASE for elastic constants calculation.☆41Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆14Updated last year
- Tools for Phono(3)py power users.☆32Updated last year
- ☆36Updated 5 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆38Updated 5 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆24Updated 6 months ago