Research Data Supporting "Atomistic Mechanisms of Hard Carbon Formation from Polyvinylidene Chloride"

This repository accompanies the manuscript:

Litong Wu, Zitong Wu, Zakariya El-Machachi, and Volker L. Deringer, "Atomistic Mechanisms of Hard Carbon Formation from Polyvinylidene Chloride" (in preparation).

The repository currently contains the structures shown in Figure 1a of the manuscript and the machine-learned interatomic potential (MLIP) used for the final production simulations.

Additional data, including MD trajectories, training datasets, intermediate MLIP models, analysis outputs, and plotting scripts, will be added in due course.