The data is distributed in the following folders:
ACE_MLP: All input data to produce the ACE-MLP
AIMD_hexane: The trajectory for hexane, run with VASP AIMD
AIMD_hexanol: The trajectory for hexanol, run with VASP AIMD
analysis.ipynb: The jupyter-notebook for the analysis, requires among other the SAMOS package to run (https://github.com/lekah/samos)
data: All data produced by analysis.ipynb
MLP_Figures.ipynb: The jupyter-notebook that produced the figures for the publication, using the processed information in ./data
figures: The figures used in the publication, produced by MLP_Figures.ipynb
figures_suppl: The figures used in the supplementary information, produced by MLP_Figures.ipynb
flowcharts: MedeA flowchart used to produced the training data.
input-scripts: LAMMPS input scripts to produced heat of vaporization data
insets: Figure-insets that are required by MLP_Figures.ipynb
MLP: The MLPs in .yaml, .yace, and .frc format
paper.rc: Configuration for pyplot
trajectories_MLP: The trajectories analyzed in the publication, run with the potential ./MLP