Tools for implementing and consuming OPTIMADE APIs in Python
☆87Updated 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
Sorting:
- Specification of a common REST API for access to materials databases☆103Feb 6, 2026Updated 3 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- ☆17Mar 24, 2025Updated 11 months ago
- ☆18Jul 29, 2024Updated last year
- Create new MOFs by combining generative AI and simulation on HPC☆27Sep 30, 2025Updated 5 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆137Updated this week
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Jun 17, 2023Updated 2 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Feb 14, 2026Updated 2 weeks ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 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
- Simmate is a full-stack framework for chemistry research.☆36Updated this week
- ☆42Feb 14, 2026Updated 2 weeks ago
- APEX: Alloy Properties EXplorer using simulations☆42May 7, 2025Updated 9 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- 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 6 months ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆65Feb 20, 2026Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- atomate2 is a library of computational materials science workflows☆283Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆50Updated this week
- Library for Crystal Symmetry in Rust☆69Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- This repository contains the official PyTorch implementation of MatRIS.☆26Nov 7, 2025Updated 3 months ago
- Data Science for Materials - Collection of Open Educational Resources☆16Jun 18, 2025Updated 8 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Dec 14, 2025Updated 2 months ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated last year
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- ☆28Nov 4, 2024Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 2 years ago
- Building blocks for scientific data pipelines☆43Feb 16, 2026Updated last week
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- A conda-smithy repository for lammps.☆10Sep 12, 2025Updated 5 months ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 3 years ago
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Library for representing and working with ontologies in Python☆62Feb 11, 2026Updated 2 weeks ago
- Python package to aid materials design and informatics☆129Updated this week