What question did this study set out to answer?

The aim is to provide a comprehensive dataset of polyoxometalate structures for research and analysis.

May 28, 20260 citationsOpen Access

Computation-ready Experimental Polyoxometalate Structural Dataset

Key Points

The aim is to provide a comprehensive dataset of polyoxometalate structures for research and analysis.
Created POM-DB containing 1936 curated POM-level records and 6329 associated material records.
Deposited dataset on Zenodo under DOI 10.5281/zenodo.20370381.
Included validation code, topology-analysis code, and documentation for dataset usage.
Dataset facilitates structure inspection and format conversion for polyoxometalate research.
Provides tools for descriptor generation and structural classification.
Supports data-driven reuse in polyoxometalate chemistry.

Abstract

This preprint describes POM-DB, a computation-ready experimental polyoxometalate structural dataset. The associated dataset is deposited on Zenodo under DOI 10.5281/zenodo.20370381. It contains 1936 curated POM-level records, 6329 associated material records, released CML structure files for all POM-level records, JSON schema files, validation code, topology-analysis code, and documentation. The preprint presents the motivation, curation workflow, record model, data fields, validation checks, and usage notes for the dataset. The resource is intended for structure inspection, format conversion, descriptor generation, structural classification, cheminformatics, and data-driven reuse in polyoxometalate chemistry.

KI fragen

Bookmark

View Full Paper