Development of Scalable and Generalizable Machine Learned Force Field for Polymers

<p>This is a dataset of 344,654 clusters of ethylene glycol EG, diethylene glycol (EG)2, and triethylene glycol EG(3), along with DFT labels at the wB97X-D3BJ/def2-TZVPD level of theory.</p> <p><br></p> <p>The primary key for each datapoint is a string representing an index from 0 to 344,653 inclusive. Each datapoint is a dictionary containing the following keys:</p> <p><br></p> <p>* atomicNumbers: atomic number of each atom</p> <p>* charge: net charge for each system, in elementary charges (always 0 for this dataset)</p> <p>* datasetTitle: indicates the sampling step which produced this data, out of the following six options:</p> <p>    * EG_run: initial cluster sampling of EG, (EG)2, and (EG)3</p> <p>    * decomp_EG_monomer: decomposition sampling for EG</p> <p>    * decomp_EG_dimer: decomposition sampling for (EG)2</p> <p>    * decomp_EG_trimer: decomposition sampling for (EG)3</p> <p>    * active_one: first active learning round</p> <p>    * active_two: second active learning round</p> <p>* elements: element for each atom (same info as atomicNumbers)</p> <p>* labels: for this dataset, always 'wB97X-D3BJ__def2-TZVPD', containing within the following keys:</p> <p>    * atomizationEnergy: total energy with fitted per-atom atomic energies removed, in Hartree (H: -31.91939585331449, C: -6.840292406034887, O: -12.5395523076437)</p> <p>    * dipoleMoment: DFT system dipole moment, in e-Angstroms</p> <p>    * gradient: energy gradient dE/dx (negative of atomic forces), in Hartree/Angstrom</p> <p>    * totalEnergy: total energy from wB97X-D3BJ/def2-TZVPD, in Hartree</p> <p>    * xtbCharges: xtb partial charges, in elementary charge units</p> <p>* multiplicity: spin multiplicity for each system (always 1 for this dataset)</p> <p>* positions: xyz coordinates of atomic nuclei, in Angstroms</p> <p><br></p> <p>Authors:</p> <p>Shaswat Mohanty,</p> <p>James Stevenson,</p> <p>Andrea Browning,</p> <p>Leif Jacobson,</p> <p>Karl Leswing,</p> <p>Mathew D. Halls,</p> <p>Mohammad Atif Faiz Afzal</p>