SVR ML dataset for D1-D2-A ratcheted systems

Published: 17 August 2021| Version 1 | DOI: 10.17632/s4wwkv5bkc.1
Pallavi Bhattacharyya


The dataset consists of 45144 D1-D2-A models, characterized by their energy gap (D2-D1 ENERGY GAP) and the electronic coupling (J) between D1 and D2 and the frequency (FREQUENCY) and Huang-Rhys factor (SIGMA) of the intramolecular vibrational mode serving as a vibronic ratchet. The dataset lists the LE resonance values (LOCAL-EXCITON RESONANCE) and the calculated values of the acceptor yields at 1 ps (A_1PS) for each of these models.