What question did this study set out to answer?

The aim is to characterize mineral behavior under high pressure and temperature within Earth's crust and mantle.

March 17, 20260 citationsOpen Access

MINERALCO: A Seven-Parameter Atomic Architecture Framework for Mineral Phase Intelligence — Equation of State Modelling, Lattice Thermodynamics & Mantle Phase Transition Prediction

Key Points

The aim is to characterize mineral behavior under high pressure and temperature within Earth's crust and mantle.
Developed an open-source Python framework named MINERALCO.
Introduced a seven-parameter system called the Crystal Intelligence Septuplet (CIS).
Validated the framework using 3,200 experimental P-V-T data points for 47 minerals.
Achieved a mean RMS volumetric prediction error of 0.19%, surpassing the <0.30% target.
Predicted phase transition onset correctly for 43 out of 47 benchmark minerals (91.5%).
Confirmed a significant correlation between crystal symmetry and pressure derivative K' (Pearson r = -0.88, p < 0.001).

Abstract

MINERALCO (Mineral Intelligence Network for Equation-of-state Research, Atomic Lattice COmputation) is an open-source Python framework for the systematic characterisation of mineral behaviour under the extreme pressure and temperature conditions prevailing throughout Earth's crust, mantle, and core (0.1 MPa to 363 GPa; 300 K to 6,000 K). The framework introduces the Crystal Intelligence Septuplet (CIS) — a unified seven-parameter system comprising: (1) Bulk Modulus K0, (2) Lattice Parameters a, b, c, (3) Pressure Derivative K', (4) Crystal Symmetry Sy, (5) Thermal Expansion Coefficient alpha, (6) Gruneisen Parameter gamma, and (7) Specific Volume Vs — that fully parameterises the third-order Birch-Murnaghan equation of state and the Mie-Gruneisen thermal pressure correction for any mineral accessible within Earth. MINERALCO was validated against 3,200 experimental P-V-T data points for 47 mantle and core minerals, achieving a mean RMS volumetric prediction error of 0.19% (target: less than or equal to 0.30%) and correctly predicting phase transition onset for 43 of 47 benchmark minerals (91.5%), including all four major seismic discontinuity-producing transitions (410 km, 520 km, 660 km, D'' layer). The Symmetry-Stiffness Paradigm is confirmed: crystal symmetry class Sy is a statistically significant predictor of pressure derivative K' (Pearson r = -0.88, p less than 0.001). Thermodynamic and phonon Gruneisen parameters are self-consistent to r2 = 0.971 across 28 minerals. The bridgmanite seven-parameter CIS predicts PREM seismic velocities at 660 km depth to within 0.4% for VP and less than 0.1% for VS without any empirical adjustment. Software: pip install mineralco | GitHub: github.com/gitdeeper9/mineralco | GitLab: gitlab.com/gitdeeper9/mineralco | Dashboard: mineralco.netlify.app | OSF: osf.io/4xghc | OSF Registration DOI: 10.17605/OSF.IO/VG7ET | Submitted to: Physics and Chemistry of Minerals (Springer), March 2026.

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