Code used to build the defects dataset for the publication "Machine-learning structural reconstructions for accelerated point defect calculations"
☆12Jan 22, 2024Updated 2 years ago
Alternatives and similar repositories for defects_workflow
Users that are interested in defects_workflow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defec…☆12Sep 30, 2026Updated last month
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated last year
- 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
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 11 months ago
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 7 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Gaussian and Lorentzian smearing of simulated spectra☆46Sep 13, 2026Updated last month
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 3 months ago
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆11Feb 23, 2018Updated 8 years ago
- Defect analysis modules for pymatgen☆68Updated this week
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- Defect structure-searching employing chemically-guided bond distortions☆132Updated this week
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Python package to analyse the structural dynamics of perovskites☆57Aug 15, 2026Updated 2 months ago
- Intelligent Scientific Agent for Materials Design☆24Sep 1, 2026Updated 2 months ago
- VibroML: Machine-Learning Vibrational Analysis & Stability☆13Updated this week
- Dealing with slabs for first principles calculations of surfaces☆71Sep 17, 2023Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- Application of MAP-Elites algorithm for crystal structure prediction☆13Feb 26, 2024Updated 2 years ago
- Script to generate distorted perovskite structures☆13Oct 31, 2026Updated last week
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17May 9, 2019Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- VASP Convergence Testing (for Energy & Dielectric Constants)☆60May 23, 2026Updated 5 months ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 4 years ago
- Transfer learning repo☆11Feb 6, 2025Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆61Aug 27, 2026Updated 2 months ago
- ☆14Mar 19, 2025Updated last year
- ☆13Jun 29, 2025Updated last year
- BERTOS: transformer for oxidation state prediction☆16Aug 21, 2026Updated 2 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.
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- A benchmark for Large Atomistic Models☆21Updated this week
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆286Nov 5, 2026Updated last week
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Jul 5, 2024Updated 2 years ago
Are these results useful?