Supporting information, data and scripts for: Instability of fluid–mineral equilibrium under non-hydrostatic stress investigated with molecular dynamics

This repository contains supporting data and example simulation scripts associated with the manuscript: Instability of fluid–mineral equilibrium under non-hydrostatic stress investigated with molecular dynamicsM. L. Mazzucchelli, E. Moulas, S. M. Schmalholz, B. Kaus, and T. SpeckSubmitted to Journal of Geophysical Research: Solid Earth. The archive provides the dataset generated from molecular dynamics simulations used in the study, together with supporting information and example input scripts for reproducing the simulations. Contents: Dataset_S1.csv – Results of the molecular dynamics simulations analyzed in the manuscript. supporting_information.pdf – Supplementary figures (S1–S3), tables (S1–S2), and description of Dataset S1. LAMMPS_script/ – Example input scripts used to generate the simulation results. Simulations were performed using LAMMPS (version 8 Feb 2023). The scripts illustrate the workflow used to generate solid–fluid equilibrium under hydrostatic conditions and to apply non-hydrostatic deformation in the simulation box. The dataset and scripts are provided to support reproducibility of the results presented in the manuscript.