rxnDB: a mineral reaction database

📚 See the documentation for details.

Prerequisite software

This project is written in python. For most users, I recommend installing the miniforge python distribution. This distributions includes a minimal installation of python and the package manager conda, which is required to build the necessary python environment for this software.

For macOS users, miniforge can be installed with homebrew:

brew install miniforge

For Window's users, miniforge can be installed from a binary .exe. Follow the instructions for miniconda, anaconda, or miniforge (recommended) here.

Installation Guide

To install with Conda (recommended):

# Create conda environment
conda create -n rxnDB python=3.13 pip

# Activate conda environment
conda activate rxnDB

# Install rxnDB
pip install rxnDB

Usage Guide

After installing rxnDB, launch the server from the command line:

# Activate conda environment
conda activate rxnDB

# Launch server (UI at http://127.0.0.1:8000/)
rxndb

The same JSON serves browsers and agents:

curl 'http://127.0.0.1:8000/reactions?mineral_symbol=Qz' | head -c 300

Citation

@software{rxndb,
  author       = {Kerswell, Buchanan},
  title        = {rxnDB: a mineral reaction database},
  month        = oct,
  year         = 2026,
  publisher    = {Zenodo},
  version      = {latest},
  doi          = {10.5281/zenodo.23736048},
  url          = {https://doi.org/10.5281/zenodo.23736048},
}

Coauthors

• Simon Hunt (University of Manchester)
• John Wheeler (University of Liverpool)

Acknowledgement

The UKRI NERC Large Grant no. NE/V018477/1 awarded to John Wheeler at the University of Liverpool funded this work.