dgehringer / sqsgeneratorView external linksLinks
A tool for finding optimized SQS structures tool written in C++
☆62Dec 16, 2025Updated last month
Alternatives and similar repositories for sqsgenerator
Users that are interested in sqsgenerator are comparing it to the libraries listed below
Sorting:
- Library for Crystal Symmetry in Rust☆69Updated this week
- materials science related animations☆13Jan 9, 2025Updated last year
- A general parser for VASP☆15Jan 26, 2026Updated 2 weeks ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆34Feb 1, 2026Updated last week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated last month
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Mar 15, 2024Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Aug 26, 2025Updated 5 months ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- A Benchmarking Framework for Crystal GNNs☆20Jan 3, 2024Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆48May 6, 2024Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Jan 26, 2026Updated 2 weeks ago
- A Basic Symmetry Module (Python)☆17Nov 28, 2025Updated 2 months ago
- A python library for calculating materials properties from the PES☆131Updated this week
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆97Updated this week
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆69Sep 4, 2024Updated last year
- Band structure unfolding made easy!☆60Dec 12, 2025Updated 2 months ago
- Derivative structure enumeration library☆81Nov 16, 2024Updated last year
- Generate symmetrized force constants☆26Jan 29, 2026Updated 2 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 2 years ago
- Defect analysis modules for pymatgen☆61Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆186Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆132Updated this week
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆105Aug 4, 2024Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 6 years ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆363Oct 26, 2025Updated 3 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- A module for ASE for elastic constants calculation.☆47Jan 5, 2026Updated last month
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Nov 26, 2025Updated 2 months ago
- Phonon anharmonicity analysis from molecular dynamics☆136Oct 2, 2025Updated 4 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆14Jan 31, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆14Jul 23, 2025Updated 6 months ago
- A code to generate atomic structure with symmetry☆357Jan 31, 2026Updated last week
- A pymatgen addon for parsing Quantum ESPRESSO files☆30Nov 30, 2024Updated last year