Defect analysis modules for pymatgen
☆63May 11, 2026Updated last week
Alternatives and similar repositories for pymatgen-analysis-defects
Users that are interested in pymatgen-analysis-defects are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆253May 15, 2026Updated last week
- Band structure unfolding made easy!☆67Apr 28, 2026Updated 3 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆69Sep 17, 2023Updated 2 years ago
- ☆17Mar 24, 2025Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆123May 11, 2026Updated last week
- 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 package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 5 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jan 12, 2026Updated 4 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆15May 15, 2026Updated last week
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆66May 14, 2026Updated last week
- A python library for calculating materials properties from the PES☆141May 17, 2026Updated last week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years 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.
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12May 14, 2026Updated last week
- atomate2 is a library of computational materials science workflows☆311Updated this week
- Heavyweight plotting tools for ab initio calculations☆251Apr 9, 2026Updated last month
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 22, 2026Updated last month
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials…☆25Mar 29, 2025Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆383Feb 19, 2026Updated 3 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆225Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The official AiiDA plugin for Phonopy☆23May 4, 2026Updated 2 weeks ago
- jobflow is a library for writing computational workflows.☆120May 12, 2026Updated last week
- A tool for finding optimized SQS structures tool written in C++☆72Apr 22, 2026Updated last month
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Updated this week
- VASP Convergence Testing (for Energy & Dielectric Constants)☆57Nov 11, 2025Updated 6 months ago
- A collection of files related to machine learning force fields☆23Oct 25, 2023Updated 2 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆140May 4, 2026Updated 2 weeks ago
- A toolkit for visualizations in materials informatics.☆313May 16, 2026Updated last week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years 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.
- Library for Crystal Symmetry in Rust☆73Updated this week
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆50May 6, 2024Updated 2 years ago
- This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful u…☆84May 18, 2026Updated last week
- Electronic transport properties from first-principles calculations☆160May 18, 2026Updated last week
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆57Apr 23, 2026Updated last month