Data and software: Stress and heat flux via automatic differentiation

glp-archive

Code and Data for "Stress and heat flux with automatic differentiation"

This repository contains data, code, and related artefacts supporting the following publication (preprint):

Stress and heat flux via automatic differentiation

by Marcel F. Langer, J. Thorben Frank, and Florian Knoop

J. Chem. Phys. 159, 174105 (2023) doi:10.1063/5.0155760

This repository is available at https://github.com/sirmarcel/glp-archive. Selected versions are archived on Zenodo, under doi:10.5281/zenodo.7852529.

Overview

Each subfolder in this repository contains a README.md with additional information. The subfolders are:

• results/: Data and code that produced the figures in the manuscript
• work/: Computational workflows, models, etc.
• infra/: Project-specific infrastructure code
• meta/: Scripts for assembling this archive; can be ignored but is retained for transparency.

Related external code

The work in this repository relies on a few tools that the authors maintain separately:

• glp implements the quantities discussed in the manuscript
• mlff implements the so3krates model
• tools.mlff provides tools for the equation of state experiments

These tools were developed during the work in the manuscript. The following versions/tags reflect what was used to obtain results:

• glp @ v0.1.0 (tag)
• mlff @ v1.0 (branch)
• mlff.tools @ v0.0.1

We additionally note that the GK-MD functionality has been factored out into gkx.

Versions

• v1.1: published version, archived at doi:10.5281/zenodo.8406532
• v1.0: arXiv submission v1, archived at doi:10.5281/zenodo.7852530