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
☆21May 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.☆39Apr 28, 2016Updated 10 years ago
- Interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQSs) using ATAT mcsqs☆21Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 weeks ago
- Phase field model for material science applications.☆32Mar 4, 2019Updated 7 years ago
- A graphical user interface for LobsterPy☆20Nov 8, 2025Updated 8 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆123Updated this week
- Drawing three dimensional bulk and surface Brillouin Zones.☆39Jan 19, 2025Updated last year
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 3 months ago
- Suite of Python scripts for Perturbo testing and postprocessing☆17Oct 2, 2025Updated 9 months ago
- Export Eigenvectors from Phonopy format to VESTA☆54Dec 24, 2024Updated last year
- 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
- Active learning for Record-Setting Alloy☆16Apr 26, 2025Updated last year
- An application for designing Al-Fe-Co-Cr-Ni high-entropy alloys by combining first-principles calculations and machine learning.☆29May 7, 2026Updated 2 months ago
- DFT dataset and machine learning models for high entropy alloys☆30Apr 19, 2024Updated 2 years 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.
- VELAS is a user-friendly open-source toolbox for the visualization and analysis of elastic anisotropy written in GNU Octave that can be u…☆19May 13, 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
- 《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。☆24Updated this week
- 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 6 months ago
- Python program for analyzing the output files of phonopy.☆15Sep 14, 2021Updated 4 years ago
- Python Client of CodeLab Adapter v2.☆11Sep 22, 2021Updated 4 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 3 weeks ago
- ☆12Aug 8, 2021Updated 4 years ago
- This is a simplified code of our work ''machine learning enabled high-entropy alloys discovery''☆18Sep 26, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Materials for the ML schools at IISC 2025☆15Jan 18, 2025Updated last year
- Grand canonical optimization of grain boundary phases.☆33Jul 6, 2026Updated 2 weeks ago
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 years ago
- Python wrappers for the Alloy Theoretic Automated Toolkit☆13Mar 19, 2013Updated 13 years ago
- Derivative structure enumeration library☆88Nov 16, 2024Updated last year
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- An algorithm for finding multiple core-periphery pairs in networks.☆13Jan 18, 2022Updated 4 years ago
- An updated version of the VASP2WANNIER90v2 interface☆111Sep 19, 2023Updated 2 years ago
- A grain boundary generation code☆87Sep 12, 2023Updated 2 years 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.
- [ICML 2025] ELoRA: Low-Rank Adaptation for Equivariant GNNs☆25Jul 1, 2025Updated last year
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆20Oct 29, 2025Updated 8 months ago
- Auto login script for IITK's firewall authentication (gateway or captive portal) page.☆16Jul 15, 2026Updated last week
- OpenIEC: An open-source code for interfacial energy calculation in alloys☆38Dec 2, 2023Updated 2 years ago
- ☆16Apr 2, 2025Updated last year
- Material Property Charts☆17Mar 27, 2022Updated 4 years ago
- complex network visualization tool☆14Sep 6, 2020Updated 5 years ago