A tool for finding optimized SQS structures tool written in C++
☆75Aug 12, 2026Updated this week
Alternatives and similar repositories for sqsgenerator
Users that are interested in sqsgenerator are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Library for Crystal Symmetry in Rust☆77Updated this week
- A general parser for VASP☆16Updated this week
- A python library for calculating materials properties from the PES☆149Updated this week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- VASP Integrated Supporting Environment☆29May 14, 2026Updated 3 months 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.
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated last month
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- materials science related animations☆13Jan 9, 2025Updated last year
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Generator of polynomial machine learning potentials☆22Aug 7, 2026Updated last week
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Updated this week
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆70Apr 26, 2026Updated 3 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆74Mar 15, 2024Updated 2 years ago
- Statistical Mechanics on Lattices☆99Aug 3, 2026Updated last week
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 5 months ago
- A fully automated approach to determine the melting temperature of crystalline materials☆22Jul 23, 2024Updated 2 years ago
- Defect analysis modules for pymatgen☆66Updated this week
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆15Jan 31, 2025Updated last year
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆274Jul 30, 2026Updated 2 weeks ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jul 16, 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.
- Machine-learning-driven VASP interface using MACE potentials☆51Updated this week
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆34Nov 30, 2024Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated 2 months ago
- atomate2 is a library of computational materials science workflows☆338Updated this week
- Derivative structure enumeration library☆90Nov 16, 2024Updated last year
- Band structure unfolding made easy!☆67Jul 6, 2026Updated last month
- Scripts to calculate elastic properties from a set of strained structures☆21Jul 3, 2024Updated 2 years ago
- Python library written in C++ for calculation of local atomic structural environment☆70Apr 30, 2026Updated 3 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Defect structure-searching employing chemically-guided bond distortions☆129Jul 17, 2026Updated 3 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- ☆48Sep 16, 2025Updated 10 months ago
- A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workflo…☆28Aug 4, 2026Updated last week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆145Jun 1, 2026Updated 2 months ago
- Grand canonical optimization of grain boundary phases.☆33Jul 6, 2026Updated last month
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago