Helpers for working with pymatgen structure graphs.
☆12Feb 4, 2025Updated last year
Alternatives and similar repositories for structuregraph-helpers
Users that are interested in structuregraph-helpers are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated last month
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- ☆42Jul 14, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12May 9, 2024Updated 2 years ago
- ☆10Sep 26, 2025Updated 9 months ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 3 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- ☆17Mar 24, 2025Updated last year
- ☆20May 7, 2024Updated 2 years ago
- materials science related animations☆13Jan 9, 2025Updated last year
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Sequential Learning App for Materials Discovery ("SLAMD") - Web Version☆21Apr 2, 2025Updated last year
- ☆19Oct 27, 2020Updated 5 years ago
- Material of the seminar "Julia for Materials Modelling"☆30Jun 23, 2023Updated 3 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆23Oct 15, 2024Updated last year
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- ☆26Jul 2, 2023Updated 3 years ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated 5 months ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 11 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.
- Ten quick tips to finish that manuscript that's 90% complete.☆13Mar 30, 2022Updated 4 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- A tool for finding optimized SQS structures tool written in C++☆74Updated this week
- Design space subset estimation using Bayesian algorithm execution with sklearn GP models☆25Nov 3, 2024Updated last year
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Apr 29, 2026Updated 2 months ago
- Agent-based sequential learning software for materials discovery☆63Feb 7, 2024Updated 2 years ago
- ☆26Aug 20, 2025Updated 11 months ago
- Platform for materials scientists to contribute and disseminate their materials data through Materials Project☆40Updated this week
- Pymatgen Core☆21Updated 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.
- Code for Graph Neural Networks for computational materials science☆24Mar 6, 2026Updated 4 months ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 years ago
- ☆14Oct 2, 2024Updated last year
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆27Sep 1, 2022Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.☆31May 17, 2021Updated 5 years ago