Data for the manuscript:"Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems"

The folders contains all the supporting data for the manuscript "Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems" 
Here each folder corresponds to the respective figure in the main text and supplementary.
Each folder contains the input files to generate the data, output files for the respective analysis and jupyter-notebook (*.ipynb) for visulaization.
*.hdf5 contains the phonon frequencies and eigenvectors computed for the respective system using Phonopy.
*.pkl contains the VASP-ML predictions on validation and test sets.
*.extxyz contains the MACE predictons on validation and test sets.
*phonon_freq.txt contain Gamma-point phonon frequencies.
*.xyz contains the trajectories for computing vdos for both naphthalene and host-guest system. 
*.model contains the trained MACE models for respective acene series.
 
VASP_MLmodel_ML_ABN training file for VASP-ML.
Data/
├── Appendix C
│   ├── VASP_MLIP_Phononband.hdf5
│   ├── VASP_MLIP_Predictions_Validation_Set.pkl
│   └── VASP_MLmodel_ML_ABN
├── Fig. 1 - contains the VASP and MACE predictions
│   ├── a,b
│   └── c,d
├── Fig. 2 - contains the phonon frequencies for naphthalene and MD trajecoties for computing vdos
│   ├── a
│   └── b
├── Fig. 3 - contains MACE models and computed phonon frequencies for whole acene series in the manuscript
│   ├── b
│   ├── c
│   ├── d
│   ├── e
│   └── Plot_Fig_bcde.ipynb
├── Fig. 4 - contains the phonon freuquencies for host-guest system
│   ├── b
│   └── c
├── Fig. 5 - contains the MD trajectories and vdos for host-guest system
│   ├── a
│   ├── b
│   ├── MD_Trajectories
│   └── Plot_Fig_ab.ipynb
├── Fig. S1 - comparision of MACE vs VASP
│   ├── a,b
│   └── c,d
├── Fig. S10 - absolute errors of phonon frequencies in acenes
│   ├── a
│   └── b
├── Fig. S11 - uncertainity propagation to harmonic phonons for acenes
│   ├── Anthracene_phonons
│   ├── Naphtalene_phonons
│   ├── Pentacene_phonons
│   └── Tetracene_phonons
├── Fig. S12 - phonons for different polymorphs of acenes
│   ├── DFT
│   └── MACE
├── Fig. S14 - uncertainty propagation to the phonons of host and guest molecules
│   ├── a
│   ├── b
│   ├── c
│   └── d
├── Fig. S6 - unceratinty propagation to naphthalene using AL on NMLIP
│   ├── mean
│   ├── nn01
│   ├── nn02
│   ├── nn03
│   ├── nn04
│   ├── nn05
│   ├── nn06
│   ├── nn07
│   ├── nn08
│   ├── phonon_error_cm_1.txt
│   └── Plot_Fig_S6.ipynb