# DATASET "From Local Structure to Thermodynamics and Transport of Water with Machine Learning Force Fields"

## Overview

This dataset contains all the data and analysis scripts required to reproduce the results presented in the paper "From Local Structure to Thermodynamics and Transport of Water with Machine Learning Force Fields". 

## License

Different parts of this repository are distributed under different licenses:
The simulation data, processed data, metadata, figures, and documentation are licensed under the Creative Commons Attribution 4.0 International License (CC BY 4.0). See LICENSE-DATA for the full license notice.
The analysis scripts, trajectory-conversion scripts, and other source code are licensed under the MIT License. See LICENSE-CODE for the full license text.
Third-party materials, where present, remain subject to their original licenses and are not covered by the licenses above unless explicitly stated otherwise.
When reusing the data, please cite both the archived dataset and the associated scientific publication.

## Authors

- Andreas Kretschmer, TU Wien
- Florian Altmann, TU Wien
- Nader Nour, TU Wien
- Alper T. Celebi, TU Wien
- Markus Valtiner, TU Wien

Contact: andreas.kretschmer@tuwien.ac.at, florian.altmann@tuwien.ac.at, alper.celebi@tuwien.ac.at

## Associated publication

**Title:** From Local Structure to Thermodynamics and Transport of Water with Machine Learning Force Fields
**Authors:** Andreas Kretschmer, Florian Altmann, Nader Nour, Alper T. Celebi, Markus Valtiner 
**Journal:** submitted
**DOI:** not available yet
**Preprint:** arXiv:2607.22903

## Repository structure

```
.
├── Data/ # NVT raw data for different functionals/force fields. 
│   ├── SPCE/
│   │   ├── trajectory/ # Trajectory files from 5 independent simulations.
│   │   │   ├── trajectory_1.lammpstrj
│   │   │   ├── trajectory_2.lammpstrj
│   │   │   ├── ...
│   │   └── stress/ # Stress tensor files from 5 independent simulations.
│   │   │   ├── stress_tensor_SPCE_1.txt
│   │   │   ├── stress_tensor_SPCE_2.txt
│   │   │   ├── ...
│   │   └── PCF/ # Generated PCFs for different nr of configurations/snapshots within independent simulation trajectories. 
│    │  │   ├── trajectory_1/
│    │  │   │    ├── PCF_SPCE_trajectory_1_analyzed_02000.npy
│    │  │   │    ├── PCF_SPCE_trajectory_1_counts_analyzed_02000.npz
│    │  │   │    ├── ...
│    │  │   │    ├── PCF_SPCE_trajectory_1_analyzed_100000.npy
│    │  │   │    ├── PCF_SPCE_trajectory_1_counts_analyzed_100000.npz
│    │  │   ├── trajectory_2/
│    │  │   │    ├── PCF_SPCE_trajectory_2_analyzed_02000.npy
│    │  │   │    ├── PCF_SPCE_trajectory_2_counts_analyzed_02000.npz
│    │  │   │    ├── ...
│    │  │   │    ├── PCF_SPCE_trajectory_2_analyzed_100000.npy
│    │  │   │    ├── PCF_SPCE_trajectory_2_counts_analyzed_100000.npz
│    │  │   ├── .../
│    │  │   │    ├── ...
│    ├── PBE/
│    ├── PBE-D3/
│    ├── PBE-TS/
│    ├── RPBE/
│    ├── RPBE-D3/
│    ├── R2SCAN-rVV10/
│    └── vdW-DF-cx/
├── Analysis/ # Analysis scripts to compute transport properties, three-body structure, pair correlation functions and entropy. 
├── Plotting/ # Final data output and generated figures.
├── Training_data/ # Training data and trained force fields
│   ├── PBE/   
│   ├── ...
├── LICENSE-CODE
├── LICENSE-DATA
├── README.md
└── requirements.txt
```