Tools for implementing and consuming OPTIMADE APIs in Python
☆90Jun 21, 2026Updated last week
Alternatives and similar repositories for optimade-python-tools
Users that are interested in optimade-python-tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Specification of a common REST API for access to materials databases☆107Apr 24, 2026Updated 2 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 4 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆29May 30, 2026Updated last month
- 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 10 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Simmate: a full-stack framework for chemistry research.☆37Updated this week
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- 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
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 3 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43May 28, 2026Updated last month
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- Library for representing and working with ontologies in Python☆68Updated this week
- ☆17Mar 24, 2025Updated last year
- 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.
- A conda-smithy repository for lammps.☆10Jun 12, 2026Updated 2 weeks ago
- ☆18Jul 29, 2024Updated last year
- ☆42Jun 14, 2026Updated 2 weeks ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Library for Crystal Symmetry in Rust☆75Jun 22, 2026Updated last week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Jun 14, 2026Updated 2 weeks ago
- AiiDA Web API for data queries and workflow management.☆11Jun 17, 2026Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆152Jun 19, 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.
- Building blocks for scientific data pipelines☆43Jun 22, 2026Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- APEX: Alloy Properties EXplorer using simulations☆45Jun 22, 2026Updated last week
- atomate2 is a library of computational materials science workflows☆322Jun 22, 2026Updated last week
- ☆11Jun 8, 2026Updated 3 weeks 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
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆20Jun 15, 2026Updated 2 weeks ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆51May 3, 2026Updated last month
- 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.
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆68Jun 22, 2026Updated last week
- ☆10Sep 26, 2025Updated 9 months ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆265Jul 18, 2024Updated last year
- A graph database tool for experimental data in materials science and chemistry.☆21Jan 7, 2025Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- Graph deep learning library for materials☆555Updated this week