Published June 9, 2025 | Version v1
Dataset Open

Research data supporting: "Data-driven assessment of optimal spatiotemporal resolutions for information extraction in noisy timeseries data"

  • 1. ROR icon Polytechnic University of Turin

Description

The folder contains the dataset and the codes necessary to perform Optimal resolution analyses.

Each system dataset (gro/xtc/xyz) is intended to be analyzed by 'compute RDF' function which provide the list of cut offs to be use.

Those distances need to be used to compute the different descriptors (LENS/SOAP/PHI).

Onion clusterting can be then be performed on descriptor's timeseries and the different distances ranked with the comparison function.

Files

compute_PHI.ipynb

Files (1.6 GB)

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Additional details

Related works

Is supplement to
Preprint: arXiv:2412.13741 (arXiv)

Funding

European Commission
DYNAPOL - Modeling approaches toward bioinspired dynamic materials 818776

Software

Programming language
Python