c-niu / sqs2poscarView external linksLinks
A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.
☆38Apr 28, 2016Updated 9 years ago
Alternatives and similar repositories for sqs2poscar
Users that are interested in sqs2poscar are comparing it to the libraries listed below
Sorting:
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Oct 23, 2015Updated 10 years ago
- Python wrappers for the Alloy Theoretic Automated Toolkit☆12Mar 19, 2013Updated 12 years ago
- This tutorial explains how to use ATAT to generate SQS for disordered alloys. It covers basic steps of creating a unit cell, generating c…☆16May 28, 2023Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Site-Occupation Disorder☆49Apr 6, 2025Updated 10 months ago
- Export Eigenvectors from Phonopy format to VESTA☆51Dec 24, 2024Updated last year
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated last year
- A simple python/numpy script for calculating successive Brillouin zones of lattices.☆10Nov 20, 2016Updated 9 years ago
- Run and manage EMTO-DFT calculations easily with this Python package☆11Jan 10, 2021Updated 5 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
- An application for designing Al-Fe-Co-Cr-Ni high-entropy alloys by combining first-principles calculations and machine learning.☆28Nov 17, 2025Updated 3 months ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆28Jan 30, 2026Updated 2 weeks ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- A code for generating irreducible site-occupancy configurations☆53Dec 19, 2023Updated 2 years ago
- DFT simulation of He atom☆13Sep 21, 2021Updated 4 years ago
- Primer of crystal symmetry and space group☆16Jan 7, 2026Updated last month
- ☆13Jan 4, 2024Updated 2 years ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 9 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆26Aug 14, 2022Updated 3 years ago
- ELATE: Elastic tensor analysis☆90Sep 24, 2025Updated 4 months ago
- A general parser for VASP☆15Feb 10, 2026Updated last week
- NIST Interatomic Potential Repository property calculation tools☆12Feb 9, 2026Updated last week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Dec 14, 2025Updated 2 months ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆10Feb 4, 2026Updated last week
- Graphic user interface (GUI) for the battery database.☆16Feb 10, 2023Updated 3 years ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated last year
- Crystal structure container and parsers for structure formats.☆35Nov 25, 2025Updated 2 months ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Jul 18, 2020Updated 5 years ago
- bash scripts for buiding and managing hpc based on open hpc.☆22Dec 27, 2025Updated last month
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- A library to read, write and manipulate spreadsheets☆17Feb 5, 2018Updated 8 years ago
- Codebase to drive the Perovskite Automated Spin Coat Assembly Line (PASCAL) in the Fenning research group.☆22Dec 10, 2025Updated 2 months ago
- Partial Charge assignment for Molecular Dynamics☆23Dec 15, 2025Updated 2 months ago
- Phonons from ML force fields☆23Jul 7, 2025Updated 7 months ago
- A grain boundary generation code☆81Sep 12, 2023Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆49Feb 9, 2026Updated last week
- ☆45Jul 6, 2018Updated 7 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆38Jun 30, 2020Updated 5 years ago
- Statistical Mechanics on Lattices☆92Feb 9, 2026Updated last week