Geochemical Databases and Modeling Codes

LLNL supports the development of open-access findable, accessible, interoperable, and reusable (FAIR) databases and codes that are critical to predicting the long-term behavior of metals, radionuclides, and major elements in Earth systems.

Explore this page to learn more about our full suite of open-source datasets and code resources.

EQ3/6 Thermodynamics Software Package

EQ3/6 is a software package for modeling geochemical interactions between aqueous solutions, solids, and gases, following principles of chemical thermodynamics and chemical kinetics. The software is useful for interpreting aqueous solution chemical compositions and for calculating the consequences of reactions of the solutions with minerals and other solids and gasses. EQ3/6 is designed to run in a command line environment. EQPT is a thermodynamic data file preprocessor. EQ3NR is a speciation-solubility code. EQ6 is a reaction path code.

Additional information about EQ3/6, including downloads, is available from the LLNL github EQ3/6 page.

L-SCIE Database Project

The LLNL Surface Complexation-Ion Exchange (L-SCIE) project includes a database of FAIR sorption data mined from the literature and the LLNL Surface Complexation Database and Converter (SCDC), which is an R-based script that creates a unified dataset of surface complexation experimental data. These data are used in surface complexation and hybrid ML approaches to simulate reactions at the mineral–water interface.

Learn more about the SCDC

ESS-DIVE Data Archive

The mission of Environmental Systems Science Data Infrastructure for a Virtual Ecosystem (ESS-DIVE) is to preserve, expand access to, and improve usability of critical data generated through DOE-sponsored research of terrestrial and subsurface ecosystems in support of the DOE’s efforts to address some of society’s most pressing energy and environmental challenges. ESS-DIVE is the central repository for FAIR sorption data products from the L-SCIE Database Project.

Review the Uranium-Quartz Published Dataset

L-SURF Model

The LLNL Speciation-Updated Random Forest (L-SURF) Model is a hybrid machine learning approach that exploits variables determined from aqueous speciation calculations to generate a geochemistry informed random forest surface complexation model. This hybrid model quantifies adsorption and ion-exchange processes and may replace traditional surface complexation modeling frameworks used in reactive transport codes.

Additional Databases and Code Resources

The thermodynamic data and modeling resources listed here are used in conjunction with LLNL code and database development projects.

Thermochemical Database Project (Nuclear Energy Agency)
Project to create a high-quality, traceable, internally consistent, and internationally recognized chemical thermodynamic database of selected elements relevant to the safety of radioactive waste repositories, providing data that are vital to support the geochemical modelling of such systems.

ThemoChimie (Consortium Andra - Ondraf/Niras - NWS)
A thermodynamic database that provides robust thermodynamic data for a wide range of radionuclides and non-radiological pollutants as well as major components expected within a geological disposal facility. The data are mainly derived from comprehensive, active literature studies and supplemented by an experimental program when required.

RES³T Database (Helmholtz Zentrum Dresden Rossendorf)
A digitized thermodynamic sorption database implemented as a relational database. It is mineral specific and can therefore also be used for additive models of more complex solid phases such as rocks or soils.

SUPCRTBL (Zhu Laboratory at Indiana University)
Software package used to calculate thermodynamic properties for minerals, gases, aqueous species, and reactions at high temperatures and pressures.

PHREEQC Version 3 (US Geologic Survey)
Computer program designed to perform a wide variety of aqueous geochemical calculations. PHREEQC implements several types of aqueous models including two ion-association aqueous models.

CrunchFlow/CrunchTope (Carl Steefel, Lawrence Berkeley National Laboratory)
Software package for simulating reactive transport. The code is based on a finite volume discretization of the governing coupled partial differential equations that link flow, solute transport, and multi-component equilibrium and kinetic reactions in porous and/or fluid media.

PEST Parameter Estimation Tools (John Doherty, Watermark Numerical Computing)
Software package that automates calibration and calibration-constrained uncertainty analysis of any numerical model. It interacts with a model through the model’s own input and output files. While estimating or adjusting its parameters, it runs a model many times. These model runs can be conducted either in serial or in parallel. PEST records what it does in easily understood output files.