Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal
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Absorption calculations results of herringbone and parallel dimers in the pentacene crystal. Atomic coordinates of optimized ground-state minima, S2/S1 minimum energy conical intersections, and interpolation structures of pentacene dimers. RESP point charges, traning data and neural network modes for the pentacene dimers; initial conditions and the full trajectory data of the machine learning photodynamics simulations for pentacene dimers.
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figshare创建时间：
2025-01-31
