Porphyrin

This dataset contains 100,000 molecular structures sampled from a quantum molecular dynamics trajectory of a porphyrin molecule, generated using Density Functional Tight Binding (DFTB). The initial structure was obtained from ChemSpider (ID: 4086) and optimized using density functional theory (DFT) at the B3LYP/6-31G* level of theory. Subsequently, 150,000 femtoseconds (fs) of ground-state molecular dynamics at 300 K were performed using the DFTB+ package. From the final part of this trajectory, 100,000 snapshots were extracted at 1 fs intervals. For each structure, excitation energies were computed using time-dependent long-range corrected DFTB (TD-LC-DFTB). This dataset was used for evaluating uncertainty estimation methods for Gaussian process regression-based machine learning interatomic potentials, as described in the accompanying publication. In the .npz file the key for the coordinates is 'coordinates', the key for the nuclear charges is 'charges' and the key for the excitation energies is 'ES_energies'.