CMSLabIITK / SQS_generation
This tutorial explains how to use ATAT to generate SQS for disordered alloys. It covers basic steps of creating a unit cell, generating cluster information, generating structure and then converting it to POSCAR file
☆10Updated last year
Alternatives and similar repositories for SQS_generation:
Users that are interested in SQS_generation are comparing it to the libraries listed below
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆31Updated 9 years ago
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 5 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 2 months ago
- ☆19Updated 5 years ago
- A grain boundary generation code☆65Updated last year
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆20Updated this week
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated last year
- quick analysis of vasp calculation☆35Updated 10 months ago
- ☆47Updated last week
- Concentric Approximation - Non-adiabatic Coupling☆24Updated 2 months ago
- ☆30Updated 4 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆37Updated 7 months ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 7 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 11 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated this week
- Ferroelectric/Ferroelastic domain wall builder☆17Updated 6 months ago
- Generate random alloys and compute various properties☆53Updated 4 months ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- Export Eigenvectors from Phonopy format to VESTA☆41Updated 4 months ago
- generator of simple atomistic models☆27Updated 6 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆33Updated 2 years ago
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆13Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Site-Occupation Disorder☆42Updated 3 weeks ago
- some toolkits for VASP☆29Updated 3 years ago