Changelog

All notable changes to this project are documented here.

Version 0.1.0 (2025-10-20)

Initial public release.

Added

• Simple MD-simulation with NVE and NPT ensambles with ASE, parsed from yaml-config file.

• Simple visualization with ASE.

• Command line interface, CLI.

• Following calculations can be performed:

  • Mean square displacement (MSD)

  • Lindemann melting criterion

  • Self diffusion coefficient

  • Isobaric specific heat per atom

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Older Versions

(No earlier versions.)