Tools for implementing and consuming OPTIMADE APIs in Python
☆91Aug 7, 2026Updated this 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☆108Jul 3, 2026Updated last month
- Create new MOFs by combining generative AI and simulation on HPC☆29May 30, 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
- Simmate: a full-stack framework for chemistry research.☆37Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆18Aug 24, 2025Updated 11 months ago
- 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
- A conda-smithy repository for lammps.☆10Jun 12, 2026Updated last month
- ☆17Mar 24, 2025Updated last year
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- ☆43Aug 1, 2026Updated last week
- 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.
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 4 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Aug 3, 2026Updated last week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- AiiDA Web API for data queries and workflow management.☆11Updated this week
- Library for Crystal Symmetry in Rust☆76Aug 3, 2026Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Building blocks for scientific data pipelines☆43Updated this week
- APEX: Alloy Properties EXplorer using simulations☆47Jul 27, 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 Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Aug 3, 2026Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆157Updated this week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated 2 months ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- 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
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆52Aug 1, 2026Updated last week
- ☆12Jul 31, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- atomate2 is a library of computational materials science workflows☆335Aug 3, 2026Updated last week
- 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
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆69Jul 30, 2026Updated last week
- ☆16Nov 29, 2023Updated 2 years ago
- ☆10Sep 26, 2025Updated 10 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago