A code for generating irreducible site-occupancy configurations
☆56Dec 19, 2023Updated 2 years ago
Alternatives and similar repositories for disorder
Users that are interested in disorder are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- ☆40Oct 8, 2019Updated 7 years ago
- Site-Occupancy Disorder (SOD)☆63Oct 11, 2026Updated 3 weeks ago
- Modeling and Crystallographic Utilities☆53May 23, 2023Updated 3 years ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆111May 23, 2026Updated 5 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆32Aug 5, 2020Updated 6 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- vasp calculation flow☆22Sep 24, 2023Updated 3 years ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆56Jan 26, 2026Updated 9 months ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆40Apr 28, 2016Updated 10 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 10 years ago
- A tool for finding optimized SQS structures tool written in C++☆80Updated this week
- 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.
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆16Sep 5, 2023Updated 3 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆46Sep 13, 2026Updated last month
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆138May 26, 2026Updated 5 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Inverse Design of Materials by Multi-objective Differential Evolution☆50May 13, 2026Updated 5 months ago
- GUI4dft - first free SIESTA oriented GUI☆29Jul 15, 2026Updated 3 months ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- VASP Integrated Supporting Environment☆29Sep 17, 2026Updated last month
- 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.
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 4 years ago
- A general parser for VASP☆16Updated this week
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆22Updated this week
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆67May 25, 2026Updated 5 months ago
- python and bash scripts for setting up and post-processing of charged defects calculations☆13Apr 6, 2021Updated 5 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated last month
- Converts the VASP WAVECAR to UNK files for wannier90.☆25Jun 9, 2020Updated 6 years ago
- ☆11Dec 10, 2023Updated 2 years ago
- Derivative structure enumeration library☆91Nov 16, 2024Updated last year
- 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.
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆191Jan 7, 2026Updated 10 months ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆59Sep 25, 2023Updated 3 years ago
- Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.☆27Jan 2, 2026Updated 10 months ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆39Nov 21, 2019Updated 6 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Updated this week
- A Python library for electronic structure pre/post-processing☆225Oct 10, 2026Updated 3 weeks ago