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.本仓库包含与下述手稿配套的支撑数据与示例模拟脚本： 《非静水压应力下流体-矿物平衡的不稳定性：基于分子动力学的研究》 作者：M. L. Mazzucchelli、E. Moulas、S. M. Schmalholz、B. Kaus 及 T. Speck，已投稿至《地球物理研究杂志：固体地球》。 本归档包含本研究中使用的分子动力学（Molecular Dynamics）模拟生成的数据集，同时配套支撑信息与可用于复现模拟流程的示例输入脚本。 内容清单： - Dataset_S1.csv：手稿中分析的分子动力学模拟结果。 - supporting_information.pdf：补充图件（S1~S3）、附表（S1~S2）及数据集S1的说明文档。 - LAMMPS_script/：用于生成模拟结果的示例输入脚本。本模拟采用LAMMPS（2023年2月8日版本）完成。 这些脚本展示了在静水压条件下构建固-流体平衡体系，并在模拟盒子中施加非静水压变形的完整工作流程。 本数据集与脚本的发布旨在支撑手稿中所述研究结果的可复现性。