A tool for finding optimized SQS structures tool written in C++
☆72Jun 8, 2026Updated last 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☆75Jun 8, 2026Updated last week
- A general parser for VASP☆15Updated this week
- materials science related animations☆13Jan 9, 2025Updated last year
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆14Jan 31, 2025Updated last year
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated 4 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Updated this week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆25May 26, 2026Updated 2 weeks ago
- Band structure unfolding made easy!☆67Apr 28, 2026Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 3 months ago
- Defect analysis modules for pymatgen☆64Jun 8, 2026Updated last week
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆141Jun 1, 2026Updated 2 weeks ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A Basic Symmetry Module (Python)☆17Feb 21, 2026Updated 3 months ago
- Derivative structure enumeration library☆86Nov 16, 2024Updated last year
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- A python library for calculating materials properties from the PES☆143Jun 8, 2026Updated last week
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 6 years ago
- The Wren sits on its Roost in the Aviary.☆64Apr 12, 2026Updated 2 months ago
- Defect structure-searching employing chemically-guided bond distortions☆125May 11, 2026Updated last month
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Apr 30, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Generate symmetrized force constants☆28Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆85Jun 4, 2026Updated last week
- A collection of files related to machine learning force fields☆23Oct 25, 2023Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆142Apr 14, 2026Updated 2 months 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.
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆50May 6, 2024Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Ab initio simulator for thermal transport and lattice anharmonicity☆195Updated this week
- VASP Integrated Supporting Environment☆27May 14, 2026Updated last month
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Statistical Mechanics on Lattices☆97Jun 8, 2026Updated last week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 5 years ago