Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).
☆133Jun 10, 2026Updated 4 months ago
Alternatives and similar repositories for reaction-network
Users that are interested in reaction-network 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 cellular automaton for simulation solid state reactions☆20Oct 20, 2026Updated last week
- Software for evaluating pareto-optimal synthesis pathways☆23Jun 10, 2024Updated 2 years ago
- MODNet: a framework for machine learning materials properties☆114May 2, 2025Updated last year
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆27Sep 1, 2022Updated 4 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆76Apr 26, 2026Updated 6 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- ☆11Dec 10, 2023Updated 2 years ago
- A toolkit for visualizations in materials informatics.☆339Oct 19, 2026Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 8 months ago
- A python library for calculating materials properties from the PES☆157Updated this week
- ☆27Nov 12, 2023Updated 2 years ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆43Updated this week
- ☆34Nov 4, 2024Updated last year
- 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 Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- atomate2 is a library of computational materials science workflows☆358Updated this week
- ☆14Mar 19, 2025Updated last year
- ☆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
- Inorganic Reaction Prediction☆11Jul 25, 2024Updated 2 years ago
- jobflow is a library for writing computational workflows.☆129Oct 19, 2026Updated last week
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated 11 months ago
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Library for Crystal Symmetry in Rust☆84Updated this week
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆24Aug 27, 2024Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 10 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆413Sep 15, 2026Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated last year
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- 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
- 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.
- Band structure unfolding made easy!☆70Jul 6, 2026Updated 3 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 6 months ago
- ☆18Sep 12, 2023Updated 3 years ago
- Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"☆10Sep 14, 2022Updated 4 years ago
- Simmate: a full-stack framework for chemistry research.☆37Oct 22, 2026Updated last week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆21Apr 19, 2023Updated 3 years ago
- The Wren sits on its Roost in the Aviary.☆63Oct 6, 2026Updated 3 weeks ago