Tools for implementing and consuming OPTIMADE APIs in Python
☆92Oct 2, 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☆110Oct 2, 2026Updated last week
- Create new MOFs by combining generative AI and simulation on HPC☆29May 30, 2026Updated 4 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☆19Jun 10, 2022Updated 4 years ago
- Simmate: a full-stack framework for chemistry research.☆37Updated 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.
- 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 last year
- 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☆32Apr 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.☆10Sep 21, 2026Updated 2 weeks ago
- ☆18Mar 24, 2025Updated last year
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- ☆43Sep 28, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- 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 6 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- AiiDA Web API for data queries and workflow management.☆11Updated this week
- Library for Crystal Symmetry in Rust☆84Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Building blocks for scientific data pipelines☆44Oct 2, 2026Updated last week
- APEX: Alloy Properties EXplorer using simulations☆48Jul 27, 2026Updated 2 months 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.
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Sep 28, 2026Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆162Updated this week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆45May 28, 2026Updated 4 months ago
- Helpers for working with pymatgen structure graphs.☆11Feb 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 5 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.☆42Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆52Updated this week
- ☆12Sep 26, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- atomate2 is a library of computational materials science workflows☆352Oct 2, 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 3 years ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆71Oct 1, 2026Updated last week
- ☆16Nov 29, 2023Updated 2 years ago
- ☆10Sep 26, 2025Updated last year
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago