| _version_ | 1866902074618281984 |
|---|---|
| author | Lyu, Dongyu Zaspel, Peter Kleinekathöfer, Ulrich Holzenkamp, Matthias |
| author_facet | Lyu, Dongyu Zaspel, Peter Kleinekathöfer, Ulrich Holzenkamp, Matthias |
| contents | <p>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.</p> <p>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.</p> <p>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.</p> <p> </p> <p>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'.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_15206611 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Porphyrin Lyu, Dongyu Zaspel, Peter Kleinekathöfer, Ulrich Holzenkamp, Matthias 5,10,15,20-tetrakis(N-methylpyridinium-4-yl) quantum chemistry Density Func- tional Tight Binding <p>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.</p> <p>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.</p> <p>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.</p> <p> </p> <p>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'.</p> |
| title | Porphyrin |
| topic | 5,10,15,20-tetrakis(N-methylpyridinium-4-yl) quantum chemistry Density Func- tional Tight Binding |
| url | https://doi.org/10.5281/zenodo.15206611 |