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@ComputationalThermodynamics

ComputationalThermodynamics

Tools for thermodynamic computing
MAGEMin overview: bulk-rock composition and P-T conditions go into a parallel Gibbs energy minimization engine, which draws on several thermodynamic databases and outputs the stable mineral assemblage, exposed through a Julia interface and a web app

ComputationalThermodynamics

We build open-source tools for computing thermodynamic equilibrium in petrological and geodynamic systems, centered on MAGEMin, a Gibbs energy minimization solver for mineral assemblages.

Dev DOI

What MAGEMin does

Given a bulk-rock composition and a pressure/temperature condition, MAGEMin computes the thermodynamically most stable mineral assemblage, along with derived properties such as melt fraction, density and seismic velocities. It combines linear programming, the extended Partitioning Gibbs free Energy approach and gradient-based local minimization in a parallel C library, which makes it well suited to modern multicore processors.

The ecosystem

Repository Description
MAGEMin The Gibbs energy minimization engine — parallel C library and command-line tool
MAGEMin_C.jl Julia interface for single-point and grid minimization, serial or parallel
MAGEMinApp.jl Web-browser app (built with Dash.jl) for P–T, T–X, P–X, PT–X, T–T and μ–μ phase diagrams, and fractional melting/crystallization paths

Available thermodynamic databases

Mantle (Holland et al., 2013; Stixrude & Lithgow-Bertelloni, 2011/2021/2024), Metapelite (White et al., 2014), Metabasite (Green et al., 2016), Igneous (Holland et al., 2018 → Green et al., 2025; Weller et al., 2024), Ultramafic (Evans & Frost, 2021) and HP/LT (Pourteau et al., 2014), along with dry/extended variants of several of these.

Getting started

julia> ]
pkg> add MAGEMinApp
julia -t 6
julia> using MAGEMinApp
julia> App()

Full installation and usage instructions: computationalthermodynamics.github.io/MAGEMin_C.jl/dev

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