Dataset for POMsDB: a QM derived molecular properties and parameters database for Polyoxometalates

This repository contains the bulk download data files for POMsDB, accompanying the manuscript submitted to Scientific Data. POMsDB is a freely accessible database for Polyoxometalates (POMs) that collects molecular properties (optimized atomic coordinates,energies, IR spectrum, atomic charges) and force-field (FF) parameters to run molecular dynamic (MD) simulations in commonMD programs. FF parameters in this dataset consist of nonbonded (atomic point charges, Lennard-Jones (LJ)) and bondedparameters. Three distinct types of DFT derived atomic charges and two sets of LJ parameters could be selected. In addition,two definitions of bonding intramolecular parameters are available: one where the POM behaves as a rigid object, and theother where bonds are flexible. Funding Acknowledgement: We acknowledge the Spanish Ministry of Science, Innovation and Universities MCIN/AEI/10.13039/501100011033 through project PID2023-153344NB-I00 and PID2023-149905NB-I00, and the Severo Ochoa Excellence Accreditation (CEX2024-001469-S), the ICIQ Foundation and the CERCA program of the Generalitat de Catalunya for funding. M. Segado-Centellas acknowledges support from the Serra Húnter Programme (Generalitat de Catalunya-Universitat Politècnica de Catalunya).