A code for generating irreducible site-occupancy configurations
☆53Dec 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:
- ☆38Oct 8, 2019Updated 6 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Aug 5, 2020Updated 5 years ago
- Modeling and Crystallographic Utilities☆53May 23, 2023Updated 2 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆38Apr 28, 2016Updated 9 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 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 2 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆108Aug 4, 2024Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- A general parser for VASP☆15Updated this week
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Apr 7, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Apr 11, 2026Updated last week
- GUI4dft - first free SIESTA oriented GUI☆28Apr 2, 2026Updated 2 weeks ago
- Site-Occupancy Disorder (SOD)☆57Updated this week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Sep 25, 2023Updated 2 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆15Oct 20, 2025Updated 5 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆31Jan 12, 2026Updated 3 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆137Apr 6, 2026Updated last week
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- A Python library for electronic structure pre/post-processing☆207Jan 29, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.☆27Jan 2, 2026Updated 3 months ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆129Oct 23, 2022Updated 3 years ago
- A mathematica package for irreducible representations of space group☆59Apr 30, 2025Updated 11 months ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆25Jun 9, 2020Updated 5 years ago
- ☆46Jul 6, 2018Updated 7 years ago
- VASP Syntax for the VIM editor☆11Feb 13, 2019Updated 7 years ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆39Nov 21, 2019Updated 6 years ago
- 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
- A VASP calculation monitor. Written in Rust☆31Mar 30, 2026Updated 2 weeks 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.
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆183Jan 7, 2026Updated 3 months ago
- 写的一些小程序会放在这里面☆24Mar 26, 2019Updated 7 years ago
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years ago
- A tool for finding optimized SQS structures tool written in C++☆66Apr 7, 2026Updated last week
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 3 years ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Aug 23, 2021Updated 4 years ago
- Derivative structure enumeration library