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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
to be published in The Journal of Chemical Physics

arXiv:2305.01401
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