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
☆22May 28, 2023Updated 3 years ago
Alternatives and similar repositories for SQS_generation
Users that are interested in SQS_generation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆40Apr 28, 2016Updated 10 years ago
- SimplySQS: An interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQSs) using ATAT …☆22Oct 9, 2026Updated 3 weeks ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Oct 9, 2026Updated 3 weeks ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 years ago
- A graphical user interface for LobsterPy☆20Nov 8, 2025Updated 11 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Phase field model for material science applications.☆32Mar 4, 2019Updated 7 years ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 6 months ago
- Drawing three dimensional bulk and surface Brillouin Zones.☆38Jan 19, 2025Updated last year
- Suite of Python scripts for Perturbo testing and postprocessing☆17Oct 2, 2025Updated last year
- Grain-boundary generator with Atomman☆13Sep 24, 2022Updated 4 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12May 9, 2024Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆129Oct 28, 2026Updated last week
- A plugin to AiiDA for running simulations with VASP☆66Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Export Eigenvectors from Phonopy format to VESTA☆57Dec 24, 2024Updated last year
- A general parser for VASP☆16Updated this week
- An application for designing Al-Fe-Co-Cr-Ni high-entropy alloys by combining first-principles calculations and machine learning.☆30May 7, 2026Updated 5 months ago
- Predictive Modeling of High-Entropy Alloys and Amorphous Metallic Alloys Using Machine Learning☆14May 19, 2024Updated 2 years ago
- ☆19Oct 24, 2018Updated 8 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆17Aug 31, 2026Updated 2 months ago
- ☆29Nov 3, 2025Updated last year
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆20May 7, 2020Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Package for creating and optimizing lattice matched and domain matched epitaxial interfaces.☆12Jan 6, 2025Updated last year
- Active learning for Record-Setting Alloy☆20Apr 26, 2025Updated last year
- DFT dataset and machine learning models for high entropy alloys☆33Apr 19, 2024Updated 2 years ago
- VELAS is a user-friendly open-source toolbox for the visualization and analysis of elastic anisotropy written in GNU Octave that can be u…☆21May 13, 2025Updated last year
- 《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。☆25Aug 12, 2026Updated 2 months ago
- ☆12Aug 8, 2021Updated 5 years ago
- to compute Irreducible Representations by linking the libIRVSP.a to PWscf/QE code and phonon modes. R. Ref: Zhang, et al. Phys. Rev. Res…☆16Jan 6, 2026Updated 10 months ago
- Python Client of CodeLab Adapter v2.☆11Sep 22, 2021Updated 5 years ago
- Multiple Scattering Theory code for first principles calculations☆77Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Python program for analyzing the output files of phonopy.☆15Sep 14, 2021Updated 5 years ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 3 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 4 months ago
- Grand canonical optimization of grain boundary phases.☆34Jul 6, 2026Updated 4 months ago
- Auto login script for IITK's firewall authentication (gateway or captive portal) page.☆18Aug 24, 2026Updated 2 months ago
- BerkeleyGW examples☆20Feb 23, 2024Updated 2 years ago
- Julia codes to play with Phonons☆25Nov 7, 2018Updated 7 years ago