A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.
☆39Apr 28, 2016Updated 10 years ago
Alternatives and similar repositories for sqs2poscar
Users that are interested in sqs2poscar are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This tutorial explains how to use ATAT to generate SQS for disordered alloys. It covers basic steps of creating a unit cell, generating c…☆19May 28, 2023Updated 2 years ago
- Python wrappers for the Alloy Theoretic Automated Toolkit☆13Mar 19, 2013Updated 13 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆27Oct 23, 2015Updated 10 years ago
- Site-Occupancy Disorder (SOD)☆57Apr 18, 2026Updated 3 weeks ago
- A code for generating irreducible site-occupancy configurations☆55Dec 19, 2023Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Export Eigenvectors from Phonopy format to VESTA☆53Dec 24, 2024Updated last year
- Run and manage EMTO-DFT calculations easily with this Python package☆13Jan 10, 2021Updated 5 years ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated 2 years ago
- Phase field model for material science applications.☆30Mar 4, 2019Updated 7 years ago
- A simple python/numpy script for calculating successive Brillouin zones of lattices.☆10Nov 20, 2016Updated 9 years ago
- Additional code for carrying out neural network modeling of hybrid DFT Hamiltonians (arxiv.org/abs/2302.08221)☆16Aug 29, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Jul 18, 2020Updated 5 years ago
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 years ago
- Some examples of using pymatgen code☆23Sep 20, 2024Updated last year
- Code to convert DFPT modes in OUTCAR files to VESTA images☆27Aug 14, 2022Updated 3 years ago
- ☆23Apr 16, 2020Updated 6 years ago
- Crystal structure container and parsers for structure formats.☆38Apr 4, 2026Updated last month
- An application for designing Al-Fe-Co-Cr-Ni high-entropy alloys by combining first-principles calculations and machine learning.☆28Nov 17, 2025Updated 5 months ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 years ago
- Phonon anharmonicity analysis from molecular dynamics☆140Apr 14, 2026Updated 3 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ELATE: Elastic tensor analysis☆90Sep 24, 2025Updated 7 months ago
- TDEP Tutorials☆37Jun 1, 2025Updated 11 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆23Apr 21, 2026Updated 2 weeks ago
- bash scripts for buiding and managing hpc based on open hpc.☆23Dec 27, 2025Updated 4 months ago
- ☆13Jan 4, 2024Updated 2 years ago
- A library to read, write and manipulate spreadsheets☆18Feb 5, 2018Updated 8 years ago
- NIST Interatomic Potential Repository property calculation tools☆12Feb 9, 2026Updated 3 months ago
- A tool for finding optimized SQS structures tool written in C++☆70Apr 22, 2026Updated 2 weeks ago
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 4 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆11Feb 4, 2026Updated 3 months ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Sep 25, 2023Updated 2 years ago
- Collection of regression tests for LAMMPS MD code☆12Sep 9, 2025Updated 8 months ago
- A software to calculate thermal conductivity quickly and accurately☆38Feb 20, 2020Updated 6 years ago
- A grain boundary generation code☆86Sep 12, 2023Updated 2 years ago
- ☆12Dec 3, 2023Updated 2 years ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆20Feb 19, 2016Updated 10 years ago