Published July 12, 2023
| Version v2
Dataset
Open
Supplementary data (CC BY 4.0): A reactive neural network framework for water-loaded acidic zeolites
Authors/Creators
- 1. Department of Physical and Macromolecular Chemistry, Charles University, Hlavova 8, 128 43 Praha 2
Description
Content (Creative Commons Attribution 4.0 International):
- Energy and force data (ASE trajectory files) calculated at the DFT (SCAN+D3(BJ)), NNP and ReaxFF level for error statistics of the NNP generalization tests
- Trajectories of NNP level MD simulations (ASE trajectory files) for all generalization tests
- Trajectories for all NEB calculations
Trained Neural Network Potentials NNPs including the Δ-learned model (SchNetPack, version 1.0) are available in another Zenodo repository version under CC BY-NC-SA 4.0 license (https://doi.org/10.5281/zenodo.8139369) for non-commercial use only.
Files
error_stats.zip
Additional details
Related works
- Is supplemented by
- Preprint: arXiv:2307.00911 (arXiv)